Dibutyl phthalate

Iupac Name：dibutyl benzene-1,2-dicarboxylate

CAS No.: 84-74-2

Molecular Weight：278.348

Modify Date.: 2023-02-13 17:00

Introduction: Dibutyl phthalate is included as an insect repellent insome aerosol sprays used to treat flystrike in sheep. It is colorless oily liquid with a very weak aromatic odor. View more+

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1. Names and Identifiers

1.1 Name: Dibutyl phthalate
1.2 Synonyms: 1,2-dibutyl 1,2-benzenedicarboxylate 2,6-di-t-butyl-4-methyl-phenol ARALDITE RESIN Benzene-1,2-dicarboxylic acid di-n-butylester butyl dibutylphosphinate butyl phthalate Butylester of dibutylphosphinic acid DBP dibutyl benzene-1,2-dicarboxylate dibutyl-phosphinic acid butyl ester Dibutylphosphinsaeure-butylester dibutylphosphonic acid butyl ester Dibutylphthalate di-n-butyl phthalate EINECS 201-557-4 MFCD00282537 N-BUTYL PHTHALATE O-BENZENEDICARBOXYLIC ACID DIBUTYL ESTER Phosphinic acid,dibutyl-,butyl ester PHTHALIC ACID DIBUTYL ESTER PHTHALIC ACID DI-N-BUTYL ESTER PHTHALIC ACID, BIS-BUTYL ESTER

1.3 CAS No.: 84-74-2

1.4 CID: 3026

1.5 EINECS(EC#): 201-557-4

1.6 Molecular Formula: C16H22O4 (isomer)

1.7 Inchi: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

1.8 InChkey: DOIRQSBPFJWKBE-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

1.10 Isomers Smiles: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

2. Properties

2.1 Density: 1.043

2.1 Melting point: -35℃

2.1 Boiling point: -31° F (NTP, 1992)

2.1 Refractive index: 1.491

2.1 Flash Point: 315° F (NTP, 1992)

2.2 Precise Quality: 278.15200

2.2 PSA: 52.60000

2.2 logP: 3.60040

2.2 Solubility: Very soluble in alcohol, ether, acetone, benzene

2.3 Viscosity: Viscosity is a measure of a fluid's resistance to flow. It describes the internal friction of a moving fluid.

2.4 VaporDensity: 9.6 (vs air)

2.5 AnalyticLaboratory Methods: Method: NIOSH 5020, Issue 2; Procedure: gas chromatography with flame ionization detector; Analyte: dibutyl phthalate;; Matrix: air; Detection Limit: 0.01 mg per sample.

2.6 Appearance: N-butyl phthalate is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions.

2.7 AutoIgnition: 757° F (USCG, 1999)

2.8 Storage: Dibutyl phthalate should be stored in a well-closed container in a cool, dry, location. Containers may be hazardous when empty since they can contain product residues such as vapors and liquids.

2.9 Chemical Properties: Dibutyl phthalate occurs as an odorless, oily, colorless, or very slightly yellow-colored, viscous liquid.

2.10 Physical Properties: Colorless to pale yellow, oily, viscous liquid with a mild, aromatic odor

2.11 Color/Form: Oil

2.12 Contact Allergens: It is mainly used as a nonreactive epoxy diluent.

2.13 Decomposition: When heated to decomp it emits acrid smoke and fumes.

2.14 Heat of Combustion: -13,300 BTU/lb = -7400 cal/g = -310X10+5 J/kg

2.15 Heat of Vaporization: 79.2 kJ/mol at 340 deg C

2.16 Odor: Slight, aromatic odor

2.17 Odor Threshold: In humans, an olfactory threshold value ranging from 0.26 to 1.47 mg/cu m /was found/.

2.18 Physical: N-butyl phthalate; is a colorless oily liquid. It is insoluble in water;. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions.

2.19 Water Solubility: H2O: Slightly soluble . 0.0013 g/100 mL

2.20 Spectral Properties: Index of refraction: 1.4900 at 20 deg C/D
MAX ABSORPTION (ALCOHOL): 226 NM (LOG E= 3.98); 272 NM (LOG E= 3.18)
SADTLER REFERENCE NUMBER: 285 (IR, GRATING)
225 nm max methanol.
274 max methanol.
IR: 1902 (Sadtler Research Laboratories Prism Collection)
Raman: 80 (Sadtler Research Laboratories Spectral Collection)
UV: 529 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 721 (Sadtler Research Laboratories Spectral Collection)
MASS: 26524 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
Intense mass spectral peaks: 149 m/z (100%), 86 m/z (18%), 57 m/z (18%), 223 m/z (17%)
Intense mass spectral peaks: 205 m/z, 222 m/z, 278 m/z

2.21 Stability: Excellent stability to light

2.22 StorageTemp: 2-8°C

2.23 Surface Tension: Liquid surface tension: 34 dynes/cm = 0.034 N/M at 20 deg C

2.24 Toxicity Summary: IDENTIFICATION AND USE: Dibutyl phthalate; (DBP) is a colorless to faint yellow, oily liquid. It is used as plasticizer; solvent for oil-soluble dyes, insecticides and other organics; antifoam agent; textile fiber lubricant; fragrance fixative; insect repellent. HUMAN EXPOSURE AND TOXICITY: DBP appears to have little potential to irritate skin or eyes or to induce sensitization. In humans, a few cases of sensitization after exposure to DBP have been reported. In vitro studies showed human skin has been found to be less permeable than rat skin to this compound. A case described in which a chemical worker accidentally swallowed about 10 g of DBP. Delayed signs and symptoms included nausea, vomiting, and dizziness, followed later by headache, pain, and irritation in the eyes, lacrimation, photophobia, and conjunctivitis. Complete recovery occurred within 2 wk. There was evidence of a slight effect on the kidney, which may have been the result of systemic hydrolysis of the ester and cumulative effects of the alcohol and the acid, as well as their oxidation and decomposition products. A recent report described increases in the incidences of hypospadias (p<0.05), cryptorchidism (p<0.05) and breast cancer (p<0.05) in the children of New Zealand soldiers who served in Malaya (1948-1960) and were exposed to DBP applied daily to their clothing as an acaricide to prevent tick-transmitted bush typhus. In other study high exposure to DBP was associated with earlier age at pubarche in boys. DBP exposure in human leukocyte cultures did not result in chromatid aberrations. DBP induced proliferation in estrogen-responsive breast cancer cell lines MCF-7 and ZR-75. ANIMAL STUDIES: The profile of effects following exposure to DBP is similar to that of other phthalate esters, which, in susceptible species, can induce hepatomegaly, increased numbers of hepatic peroxisomes, fetotoxicity, teratogenicity, and testicular damage. The acute toxicity of DBP in rats and mice is low. Signs of acute toxicity in laboratory animals include depression of activity, labored breathing, and lack of coordination. In short-term repeated-dose toxicity studies, effects in rats after oral administration included peroxisome proliferation and hepatomegaly. In longer-term studies, the effects in rats included reduced rate of weight gain, increase in relative liver weight, peroxisomal proliferation with increased peroxisomal enzyme activity, as well as alteration in testicular enzymes and degeneration of testicular germinal cells of rats. There are considerable species differences in effects on the testes following exposure to DBP, minimal effects being observed in mice and hamsters. In a continuous breeding protocol results suggest that the adverse effects of DBP are more marked in animals exposed during development and maturation than in animals exposed as adults only. DBP generally induces fetotoxic effects in the absence of maternal toxicity. Available data also indicate that DBP is teratogenic at high doses and that susceptibility to teratogenesis varies with developmental state and period of administration. DBP is not genotoxic. Since DBP causes peroxisomal proliferation, it is possible that it might be a rodent liver carcinogen, although it is much weaker in inducing hepatomegaly and peroxisome proliferation than diethylhexyl phthalate;. In rats, following ingestion, DBP is metabolized by nonspecific esterases mainly in the small intestine to yield mono-n-butyl phthalate; with limited subsequent biochemical oxidation of the alkyl side chain. Mono-n-butyl phthalate; is stable and resistant to hydrolysis of the second ester group. Mono-n-butyl phthalate; and other metabolites are excreted in the urine mainly as glucuronide conjugates. ECOTOXICITY STUDIES: The risk to aquatic organisms associated with the present mean concentrations of DBP in surface water; is low. However, in highly polluted rivers the safety margin is much smaller. Recent data show that a continuous exposure to subacute concentrations of DBP for 7 d can cause antiestrogenicity in female adult Murray rainbowfish. For DBP fed ring dove (Streptophelia risoria) eggs were examined in a 3-week experiment. Egg shell thickness was found to be decreased (10%), whereas the water; permeability increased (23%). Vapor of dibutyl phthalate; in light produces disturbances in carotenoid synthesis of green plants resulting in chlorophyll deficiency and in extreme cases completely chlorophyll-free leaves having a white color.

3. Use and Manufacturing

3.1 Definition: ChEBI: A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol.

3.2 General Description: Dibutyl phthalate is a colorless oily liquid. Dibutyl phthalate is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since Dibutyl phthalate is a liquid Dibutyl phthalate can easily penetrate the soil and contaminate groundwater and nearby streams. Dibutyl phthalate is combustible though Dibutyl phthalate may take some effort to ignite. Dibutyl phthalate is used in paints and plastics and as a reaction media for chemical reactions.

3.3 GHS Classification: Signal: Danger
GHS Hazard Statements
H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statement Codes
P201, P202, P273, P281, P308+P313, P391, P405, and P501

3.4 Methods of Manufacturing: Di-n-butyl phthalate; can be manufactured via the esterification of phthalic acid; with n-butyl alcohol; in the presence of a catalyst such as sulfuric acid; or p-toluene sulfonic acid;. This reaction is generally performed at a temperature of 150 deg C along with agitation. Water; from this process is either recovered for other operations or treated and discharged as waste water;. Di-n-butyl phthalate; is finally purified by vacuum distillation and/or with activated charcoal;.

3.5 Produe Method: Dibutyl phthalate is produced from n-butanol and phthalic anhydride in an ester formation reaction.

3.6 Purification Methods: Wash DBP with H2O (to free it from alcohol), then dilute NaOH (to remove any butyl hydrogen phthalate or acid), aqueous NaHCO3 (charcoal), then distilled water. Dry it (CaCl2), distil it at 10torr or less, and store it in a desiccator over P2O5. [Beilstein 9 II 586, 9 III 4102, 9 IV 3175.]

3.7 Usage: Di-n-butyl phthalate has been used as an insect repellant.

4. Safety and Handling

4.1 Symbol: GHS08;GHS09;

4.1 Hazard Codes: T

4.1 Signal Word: DANGER

4.1 Risk Statements: R61;R50;R62

4.1 Safety Statements: S53;S45;S61

4.1 Exposure Standards and Regulations: Dibutyl phthalate is an indirect food additive for use only as a component of adhesives.

4.2 Packing Group: III

4.2 Octanol/Water Partition Coefficient: log Kow = 4.9

4.3 Fire Hazard: Combustible.

4.4 Other Preventative Measures: VENTILATION CONTROL: THE SYNTHESIS OF PHTHALATES REQUIRE GOOD VENTILATION IN ORDER TO PREVENT CONTAMINATION OF AIR WITH PHTHALIC ANHYDRIDE OR ALCOHOLS. /PHTHALATES/
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary.
Personnel protection: Avoid breathing vapors or dusts. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.

4.5 Hazard Class: 9

4.5 Hazard Declaration: H360Df; H400

4.5 Cleanup Methods: 1) REMOVE ALL IGNITION SOURCES. 2) VENTILATE AREA ... 3) FOR SMALL QUANT, ABSORB ON PAPER TOWELS. EVAPORATE IN A SAFE PLACE (SUCH AS FUME HOOD). ALLOW SUFFICIENT TIME FOR EVAPORATING VAPORS TO COMPLETELY CLEAR HOOD DUCTWORK. BURN PAPER IN A SUITABLE LOCATION ... LARGE QUANT ... ATOMIZED IN ... COMBUSTION CHAMBER.
Environmental considerations-land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash or cement powder.
Environmental considerations-water spill: Use natural barriers or oil spill control booms to limit spill travel. Use surface active agent (eg detergent, soaps, alcohols) if approved by EPA. Inject "universal" gelling agent to solidify encircled spill and increase effectiveness of booms. Remove trapped material with suction hoses. If dissolved, in region of 10 ppm or greater concentration, apply activated carbon at ten times the spilled amount. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Environmental considerations-air spill: Apply water spray or mist to knock down vapors.

4.6 DisposalMethods: [40 CFR 240-280, 300-306, 702-799 (7/1/2006)] Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U069, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
Good candidate for incineration by liquid injection with a temperature of 650-1600 deg C with a residence time of 0.1-2 seconds; rotary kiln with a temperature of 820-1,600 deg C with a residence time for liquids and gases: seconds, solids: hours; fluidized bed with a temperature of 450-980 deg C with a residence time for liquids and gases: seconds, solids: longer.
Chemical Treatability of Dibutyl Phthalate; Concentration Process: Activated Carbon; Chemical Classification: Phthalates; Scale of Study: Batch flow, Laboratory scale; Type of Wastewater Used: Pure compound (one solute in a solvent); Results of Study: 100% reduction; 38% desorbed from carbon by elutriation with solvent; (Calgon FS-300 used. Solvents included pentane-acetone, diethyl ether, methylene chloride-acetone, chloroform-acetone, and acetone.)
Chemical Treatability of Dibutyl Phthalate; Concentration Process: Resin Adsorption; Chemical Classification: Phthalates; Scale of Study: Batch flow, Laboratory Scale; Type of Wastewater Used: Pure compound (one solute in a solvent; Results of Study: 100% reduction; 108% desorbed from resin by elutriation with solvent. (Amberlite XAD-2 used. Solvents included pentane- acetone, diethyl ether, methylene chloride-acetone, chloroform-acetone, and acetone.)
Dibutylphthalate may be disposed of: 1) By adsorbing it in vermiculite, dry sand, earth or a similar material and disposing in a secured sanitary landfill. 2) By atomizing in a suitable combustion chamber. Combustion may be improved by mixing with a more flammable solvent. Recommendable methods: Adsorption, landfill & incineration.
After material has been contained, use an absorbent on the material. Collect material, sorbent, and contaminated soil, place in lined metal drums, and ship back to the supplier. Material may be incinerated in a chemical incinerator or buried in a specially designated chemical landfill.

4.7 RIDADR: UN 2810/9095/3082

4.7 Fire Fighting Procedures: EXTINGUISH WITH DRY CHEMICALS ... OR CARBON DIOXIDE.
/Wear/ self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.
Water or foam may cause frothing.

4.8 FirePotential: Combustible

4.9 Safety Profile: Moderately toxic by intraperitoneal and intravenous routes. Mildly toxic by ingestion. Human systemic eye effects by ingestion, hallucinations, dstorted perceptions, nausea or vomiting, and kidney, ureter, or bladder changes. Experimental teratogenic and reproductive effects. Mutation data reported. Combustible when exposed to heat or flame; can react with oxidizing materials. Violent reaction with Cl2. Incompatible with chlorine. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS, PHTHALIC ACID, and nBUTYL ALCOHOL.

4.10 Caution Statement: P201; P273; P308 + P313

4.10 Formulations/Preparations: Grade: Technical, 99-100% dibutyl phthalate
Vestinol C (trade name)
NUOPLAZ 6938 Plasticizer: 21.9% dibutylphthalate, near 61.2% n-butyl cyclohexyl phthalate, 15.2% dicyclohexylphthalate and 1.7 % dimethylphthalate.
Trade names: Caswell No. 292; Uniflex DBP; Celluflex DBP; Ergoplast FDB; Polycizer DBP; Genoplast B; Staflex DBP; Palatinol C; Hexaplast M/B; PX 104; RC Plasticizer DBP

4.11 Incompatibilities: Dibutyl phthalate reacts violently with chlorine. It also reacts with oxidizing agents, acids, bases, and nitrates.

4.12 WGK Germany: 2

4.12 RTECS: TI0875000

4.12 Protective Equipment and Clothing: USE WITH /ADEQUATE/ VENTILATION ... SAFETY GLASSES SHOULD BE WORN IN ANY TYPE OF INDUSTRIAL OPERATION.
For di-n-butyl phthalate, breakthrough times greater than one hour reported by (normally) two or more testers for butyl rubber. For di-n-butyl phthalate, breakthrough times greater than one hour reported by (normally) two or more testers for neoprene. For di-n-butyl phthalate, breakthrough times greater than one hour reported by (normally) two or more testers for nitrile rubber. For di-n-butyl phthalate, breakthrough times greater than one hour reported by (normally) two or more testers for viton. There is some data for di-n-butyl phthalate suggesting breakthrough of approximately an hour or more for polyvinyl alcohol.
Wear appropriate eye protection to prevent eye contact.
Respirator Recommendations: Up to 50 mg/cu m. Assigned Protection Factor (APF) Respirator Recommendation APF = 10 Any air-purifying full-facepiece respirator equipped with an N95, R95, or P95 filter. The following filters may also be used: N99, R99, P99, N100, R100, P100.
Respirator Recommendations: Up to 125 mg/cu m Assigned Protection Factor (APF) Respirator Recommendation APF = 25 Any supplied-air respirator operated in a continuous-flow mode. Substance causes eye irritation or damage; eye protection needed. APF = 25 Any powered air-purifying respirator with a high-efficiency particulate filter. Substance causes eye irritation or damage; eye protection needed.
Respirator Recommendations: Up to 250 mg/cu m Assigned Protection Factor (APF) Respirator Recommendation APF = 50 Any air-purifying, full-facepiece respirator with an N100, R100, or P100 filter. APF = 50 Any self-contained breathing apparatus with a full facepiece. APF = 50 Any supplied-air respirator with a full facepiece.
Respirator Recommendations: Up to 4000 mg/cu m Assigned Protection Factor (APF) Respirator Recommendation APF = 2000 Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode.
Respirator Recommendations: Emergency or planned entry into unknown concentrations or IDLH conditions: Assigned Protection Factor (APF) Respirator Recommendation APF = 10,000 Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. APF = 10,000 Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained positive-pressure breathing apparatus.
Respirator Recommendations: Escape conditions: Assigned Protection Factor (APF) Respirator Recommendation APF = 50 Any air-purifying, full-facepiece respirator with an N100, R100, or P100 filter. Any appropriate escape-type, self-contained breathing apparatus.
Wear protective gloves and clothing to prevent any reasonable probability of skin contact. ... ACGIH recommends butyl rubber, neoprene, nitrile rubber, and viton as good to excellent protective materials. ? Wear splash-proof chemical goggles and face shield unless full facepiece respiratory protection is worn. Employees should wash immediately with soap when skin is wet or contaminated. Provide emergency showers and eyewash.
Personnel protection: Wear appropriate chemical protective gloves, boots and goggles.

4.13 Reactivities and Incompatibilities: LIQUID CHLORINE REACTS EXPLOSIVELY WITH DIBUTYL PHTHALATE.
Nitrates; strong oxidizers, alkalis & acids; liquid chlorine.
A mixture of the ester /dibutyl phthalate/ and liquid chlorine confined in a stainless steel bomb reacted explosively at 118 deg C.

4.14 Report: On the Community Right-To-Know List. EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes：? T,N,F
Risk Statements：? 61-50-62-39/23/24/25-23/24/25-11
Safety Statements：? 53-45-61-36/37-16
RIDADR：? UN 3082 9/PG 3
WGK Germany：? 2
RTECS：? TI0875000
HazardClass：? 9
PackingGroup：? III
HS Code：? 29173100
Moderately toxic by intraperitoneal and intravenous routes. Mildly toxic by ingestion. Human systemic eye effects by ingestion, hallucinations, distorted perceptions, nausea or vomiting, and kidney, ureter, or bladder changes. Experimental teratogenic and reproductive effects.

4.15 Skin, Eye, and Respiratory Irritations: CONTACT WITH SURFACE OF ... EYES ... BY ACCIDENTAL DROPLET SPLASH AS WELL AS BY EXPTL APPLICATION ... HAS CAUSED ... SEVERE STINGING PAIN. PAIN STIMULATES PROFUSE TEARING ...
Caution: Potential symptoms of overexposure are irritation of upper respiratory tract and stomach.
Potential symptoms of overexposure are irritation of upper respiratory tract and stomach.
Vapors from very hot material may irritate eyes ... .

4.16 Safety: Hazard Codes：? T,N,F
Risk Statements：? 61-50-62-39/23/24/25-23/24/25-11
Safety Statements：? 53-45-61-36/37-16
RIDADR：? UN 3082 9/PG 3
WGK Germany：? 2
RTECS：? TI0875000
HazardClass：? 9
PackingGroup：? III
HS Code：? 29173100
Moderately toxic by intraperitoneal and intravenous routes. Mildly toxic by ingestion. Human systemic eye effects by ingestion, hallucinations, distorted perceptions, nausea or vomiting, and kidney, ureter, or bladder changes. Experimental teratogenic and reproductive effects.

4.17 Specification

The dibutyl phthalate , with the register number 84-74-2, has other names as ai-3-00283;benzene-1,2-dicarboxylicaciddibutylester;Benzene-o-dicarboxylic acid, di-n-butyl ester;benzene-o-dicarboxylicaciddi-n-butylester;Bufa;caswellno292;Celluflex DPB;celluflexdpb .

The physical properties of this kind of chemcial are as followings: (1)#H bond acceptors:? 4??? ; (2)#Freely Rotating Bonds:? 10? ; (3)Polar Surface Area:? 52.6? ; (4)Index of Refraction:? 1.499? ; (5)Molar Refractivity:? 77.59 cm³? ; (6)Molar Volume:? 264.2 cm^3?; (7)Polarizability:? 30.76 ×10^-24 cm^3? ; (8)Surface Tension:? 37.9 dyne/cm? ; (9)Density:? 1.053 g/cm³? ; (10)Flash Point:? 177.4 °C? ; (11)Enthalpy of Vaporization:? 58.02 kJ/mol? ; (12)Boiling Point:? 337 °C at 760 mmHg? ; (13)Vapour Pressure:? 0.000108 mmHg at 25°C.

This is a kind of colourless oily liquid and it is insoluble in water while soluble in ethanol, aether,? acetone, benzene and other organic solvent. Its product categories are including the followings: phthalates;piperazine derivates;analytical chemistry;environmental endocrine disruptors;functional materials;phthalates (environmental endocrine disruptors);phthalates (plasticizer);plasticizer;aromatics;isotope labeled compounds;miscellaneous reagents;dia - diccosmetics;plasticizers (phthalates);allergens;alpha sort;d;dalphabetic;oeko-tex standard 100;phthalatesmethod specific;volatiles/ semivolatiles.

Being a kind of toxic chemcial, it may at low levels cause damage to health. And it will have danger of very serious irreversible effects through inhalation, or in contact with skin or if swallowed. Then it may cause harm to the unborn child and it also have possible risk of impaired fertility? Besides, it is dangerous for the environment and toxic to aquatic organisms, for this kind of chemicals may present an immediate or delayed danger to one or more components of the environment. What's more, it is highly flammable for it may catch fire in contact with air, only needing brief contact with an ignition source and it has a very low flash point or evolve highly flammable gases in contact with water.?

And you should be very careful while dealing with it. Wear suitable protective clothing and gloves. Avoid exposure - obtain special instructions before use and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Besides, avoid release to the environment and then refer to special instructions/safety data sheet. Then, keep away from sources of ignition - No smoking. If you need more safety informaion, you could refer to the WGK Germany? 2.

In addition, you could refer to the following data information to get the molecular structure:
SMILES:O=C(OCCCC)c1ccccc1C(=O)OCCCC

Below are the toxicity information of this kind of chemcial:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	10gm/kg (10000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: WITHDRAWAL	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(3), Pg. 25, 1980.
human	TDLo	oral	140mg/kg (140mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" GASTROINTESTINAL: NAUSEA OR VOMITING KIDNEY, URETER, AND BLADDER: OTHER CHANGES	Schweizerische Medizinische Wochenschrift. Vol. 84, Pg. 1243, 1954. ?
mammal (species unspecified)	LD50	oral	5gm/kg (5000mg/kg)	?	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
mouse	LC50	inhalation	25gm/m3/2H (25000mg/m3)	?	"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 44, 1982.
mouse	LD50	intraperitoneal	3570mg/kg (3570mg/kg)	?	Journal of the Society of Cosmetic Chemists. Vol. 28, Pg. 667, 1977.
mouse	LD50	intravenous	720mg/kg (720mg/kg)	?	Kanagawa-ken Eisei Kenkyusho Kenkyu Hokoku. Bulletin of Kanagawa Prefectural Public Health Laboratories. Vol. (3), Pg. 19, 1973.
mouse	LD50	oral	3474mg/kg (3474mg/kg)	?	Weisheng Dulixue Zazhi. Journal of Health Toxicology. Vol. 5, Pg. 264, 1991.
mouse	LD50	unreported	8140mg/kg (8140mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990.
rabbit	LD50	skin	> 20mL/kg (20mL/kg)	?	Union Carbide Data Sheet. Vol. 12/29/1971,

View all

4.18 Toxicity: Acute oral LD50 for rats 8,000 mg/kg (RTECS, 1985).

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H400 Very toxic to aquatic life H360Df
Precautionary statement(s)
Prevention	P273 Avoid release to the environment. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P391 Collect spillage. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Mass

7. Synthesis Route

84-74-2Total: 9 Synthesis Route

85-44-9 308 Suppliers

84-74-2 501 Suppliers

Literatures:
Applied Catalysis A: General, , vol. 467, p. 430 - 438
Yield: null

81-88-9 255 Suppliers

79-14-1 424 Suppliers

849585-22-4 2 Suppliers

57-55-6 968 Suppliers

4065-81-0

18826-95-4

626-89-1 22 Suppliers

100-21-0 278 Suppliers

84-74-2 501 Suppliers

90-27-7 110 Suppliers

108-93-0 235 Suppliers

Literatures:
Applied Catalysis A: General, , vol. 455, p. 183 - 192
Yield: null

85-44-9 308 Suppliers

71-36-3 62 Suppliers

84-74-2 501 Suppliers

Literatures:
Dawar, Pankaj; Raju, M. Bagavan; Ramakrishna, Ramesha Andagar Synthetic Communications, 2014 , vol. 44, # 6 p. 836 - 846
Yield: ~96%

View all

8. Precursor and Product

precursor:

71-43-2

109-65-9

88-99-3

104-76-7

131-70-4

71-36-3

84-66-2

85-44-9

81-88-9

product :

109-69-3

542-69-8

78-92-2

88-99-3

23563-27-1

131-70-4

1126-79-0

62950-20-3

85-44-9

85-68-7

106-98-9

107-01-7

9. Other Information

9.0 Merck: 14,3035

9.1 BRN: 1914064

9.2 Description: Dibutyl phthalate is included as an insect repellent in some aerosol sprays used to treat flystrike in sheep. It is colorless oily liquid with a very weak aromatic odor.

9.3 Chemical Properties: Dibutyl phthalate occurs as an odorless, oily, colorless, or very slightly yellow-colored, viscous liquid.

9.4 Physical properties: Colorless to pale yellow, oily, viscous liquid with a mild, aromatic odor

9.5 Uses: Di-n-butyl phthalate has been used as an insect repellant.

9.6 Uses: Dibutyl phthalate is used in plasticizers, cosmetics, safety glass, insecticides, printing inks, paper coatings, adhesives, elastomers and explosives; solvent in polysulfide dental impression materials; solvent for perfume oils; perfume fixative; textile lubricating agent; solid rocket propellent; emollient in aerosol antiperspirants; insect repeller; plasticizer in various plastic materials.

9.7 Uses: A phthalate metabolite with genotoxic effect.

9.8 Uses: Plasticizer; solvent for oil-soluble dyes, insecticides and other organics; antifoam agent; textile fiber lubricant; manometer fluid; fragrance fixative; insect repellent.

9.9 Definition: ChEBI: A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol.

9.10 Production Methods: Dibutyl phthalate is produced from n-butanol and phthalic anhydride in an ester formation reaction.

9.11 General Description: Dibutyl phthalate is a colorless oily liquid. Dibutyl phthalate is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since Dibutyl phthalate is a liquid Dibutyl phthalate can easily penetrate the soil and contaminate groundwater and nearby streams. Dibutyl phthalate is combustible though Dibutyl phthalate may take some effort to ignite. Dibutyl phthalate is used in paints and plastics and as a reaction media for chemical reactions.

9.12 Air & Water Reactions: Insoluble in water.

9.13 Reactivity Profile: Dibutyl phthalate is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. Avoid contact with strong oxidizing agents and strong bases. Will not polymerize. [USCG, 1999]. Can generate electrostatic charges. [Handling Chemicals Safely 1980. p. 250].

9.14 Health Hazard: The toxicity of this compound is very low. Inhumans, oral intake of dibutyl phthalate at adose level of 150 mg/kg may cause nausea,vomiting, dizziness, hallucination, distortedvision, lacrimation, and conjunctivitis withprompt recovery. It metabolizes to monobutylester and phthalic acid and is excreted in urine.The inhalation toxicity should be insignificantbecause of its negligible low vapor pressure[<0.1 torr at 20°C (68°F)]. However, expo sure to its mist or aerosol can cause irritationof eyes and mucous membranes
LD50 value, oral (mice): 5300 mg/kg.

9.15 Fire Hazard: Combustible.

9.16 Pharmaceutical Applications: Dibutyl phthalate is used in pharmaceutical formulations as a plasticizer in film-coatings. It has been evaluated as a pore-forming agent in novel delivery systems.It is also used extensively as a solvent, particularly in cosmetic formulations such as antiperspirants, hair shampoos, and hair sprays. In addition to a number of industrial applications, dibutyl phthalate is used as an insect repellent, although it is not as effective as dimethyl phthalate.

9.17 Contact allergens: It is mainly used as a nonreactive epoxy diluent.

9.18 Safety Profile: Moderately toxic by intraperitoneal and intravenous routes. Mildly toxic by ingestion. Human systemic eye effects by ingestion, hallucinations, dstorted perceptions, nausea or vomiting, and kidney, ureter, or bladder changes. Experimental teratogenic and reproductive effects. Mutation data reported. Combustible when exposed to heat or flame; can react with oxidizing materials. Violent reaction with Cl2. Incompatible with chlorine. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS, PHTHALIC ACID, and n BUTYL ALCOHOL.

9.19 Safety: Dibutyl phthalate is generally regarded as a relatively nontoxic material, although it has occasionally been reported to cause hypersensitivity reactions. It is widely used in topical cosmetic and some oral pharmaceutical formulations.
LD50 (mouse, IV): 0.72g/kg
LD50 (mouse, oral): 5.3g/kg
LD50 (rat, oral): 8.0g/kg
LD50 (rat, IP): 3.05mL/kg

9.20 Source: Detected in distilled water-soluble fractions of new and used motor oil at concentrations of 38 to 43 and 15 to 23 μg/L, respectively (Chen et al., 1994). Leaching from flexible plastics in contact with water. Laboratory contaminant.

9.21 Environmental Fate: Biological. Under aerobic conditions using a freshwater hydrosol, mono-n-butyl phthalate and phthalic acid were produced. Under anaerobic conditions, phthalic acid was not present (Verschueren, 1983). In anaerobic sludge, di-n-butyl phthalate degraded as follows: monobutyl phthalate to phthalic acid to protocatechuic acid followed by ring cleavage and mineralization (Shelton et al., 1984). Engelhardt et al. (1975) reported that a variety of microorganisms were capable of degrading of di-n-butyl phthalate and suggested the following degradation scheme: di-n-butyl phthalate to mono-n-butyl phthalate to phthalic acid to 3,4-dihydroxybenzoic acid and other unidentified products. Di-n-butyl phthalate was degraded to benzoic acid by tomato cell suspension cultures (Lycopericon lycopersicum) (Pogány et al., 1990).
In a static-culture-flask screening test, di-n-butyl phthalate showed significant biodegradation with rapid adaptation. The ester (5 and 10 mg/L) was statically incubated in the dark at 25°C with yeast extract and settled domestic wastewater inoculum. After 7 days, 100% biodegradation was achieved (Tabak et al., 1981).
Soil. Under aerobic conditions using a fresh-water hydrosol, mono-n-butyl phthalate and phthalic acid were produced. Under anaerobic conditions, however, phthalic acid was not formed (Verschueren, 1983).
Photolytic. An aqueous solution containing titanium dioxide and subjected to UV radiation (l >290 nm) produced hydroxyphthalates and dihydroxyphthalates as intermediates (Hustert and Moza, 1988).
Chemical/Physical. Pyrolysis of di-n-butyl phthalate in the presence of polyvinyl chloride at 600°C gave the following compounds: indene, methylindene, naphthalene, 1- methylnaphthalene, 2-methylnaphthalene, biphenyl, dimethylnaphthalene, acenaphthene, fluorene, methylacenaphthene, methylfluorene and six unidentified compounds (Bove and Dalven, 1984).
Under alkaline conditions, di-n-butyl phthalate will initially hydrolyze to n-butyl hydrogen phthalate and n-butanol. The monoester will undergo further hydrolysis forming o-phthalic acid and n-butanol (Kollig, 1993).

9.22 Usage: It is a general purpose monomeric phthalate with excellent solubilizing characteristics. It is commonly used as an additive to adhesives and printing inks. It also finds utility in shower curtains, raincoats and vinyl coated fabrics.

9.23 Usage: Dibutyl phthalate?(DBP) is a common industrial chemicals used as plasticizers, softeners, adhesives or solvents used by a variety of industries. It is also used as an additive to?adhesives?or printing inks. Other applications include in PVC, paints, cosmetics and coatings of cars.

9.24 Storage features: Separated from strong oxidants.

9.25 storage: Dibutyl phthalate should be stored in a well-closed container in a cool, dry, location. Containers may be hazardous when empty since they can contain product residues such as vapors and liquids.

9.26 Purification Methods: Wash DBP with H2O (to free it from alcohol), then dilute NaOH (to remove any butyl hydrogen phthalate or acid), aqueous NaHCO3 (charcoal), then distilled water. Dry it (CaCl2), distil it at 10torr or less, and store it in a desiccator over P2O5. [Beilstein 9 II 586, 9 III 4102, 9 IV 3175.]

9.27 Toxicity evaluation: Acute oral LD₅₀ for rats: >6,000 mg/kg

9.28 Incompatibilities: Dibutyl phthalate reacts violently with chlorine. It also reacts with oxidizing agents, acids, bases, and nitrates.

9.29 Regulatory Status: Included in the FDA Inactive Ingredients Database (oral capsules, delayed action, enteric coated, and controlled release tablets). Included in nonparenteral medicines licensed in the UK (oral capsules, tablets, granules; topical creams and solutions).

10. Computational chemical data

Molecular Weight: 278.348g/mol
Molecular Formula: C₁₆H₂₂O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 278.15180918
Monoisotopic Mass: 278.15180918
Complexity: 271
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 52.6
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

11. Question & Answer

Dibutyl phthalate-Application, Uses, Toxicity, Mechanism of action Mar 03 2020
Physical and Chemical Properties Dibutyl phthalate is a colorless transparent oily liquid with a slight aromatic odor. It is insoluble in water, soluble in common organic solvents and hydrocarbons. It is obtained by using phthalic anhydride and n-butanol as raw materials, sulfuric acid or non-acidi...

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13. Realated Product Infomation

66851-47-6 DIBUTYL PHTHALATE (CARBONYL-14C)

84-66-2 Diethyl phthalate

131-11-3 Dimethyl phthalate

131-17-9 Diallyl phthalate

28553-12-0 Diisononyl phthalate

84-69-5 Diisobutyl phthalate

84-61-7 Dicyclohexyl phthalate

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