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Home> Encyclopedia >   /  Alcohol & Hydroxybenzene & Ether  /  Pharmaceutical Intermediates  /  Organic Intermediate
Butyldiglycol structure
Butyldiglycol structure

Butyldiglycol

Iupac Name:2-(2-butoxyethoxy)ethanol
CAS No.: 112-34-5
Molecular Weight:162.22672
Modify Date.: 2022-11-08 17:08
Introduction: Colorless liquid with a mild pleasant odor. Mixes with water. View more+
1. Names and Identifiers
1.1 Name
Butyldiglycol
1.2 Synonyms

2-(2-butoxyethoxy)ethanol 2-(2-Butoxyethoxy)ethanol, Butyl CARBITOL(R), Butyldiglycol 2-(2-N-BUTOXYETHOXY)ETHANOL Butyl Carbitol Butyl Carbitol (Union Carbide) DIETHYLENE GLYCOL BUTYL ETHER DIETHYLENE GLYCOL MONOBUTYL ETHER DOWANOL DB EINECS 203-961-6 MFCD00002881 N-BUTYLCARBITOL

1.3 CAS No.
112-34-5
1.4 CID
8177
1.5 EINECS(EC#)
203-961-6
1.6 Molecular Formula
C8H18O3 (isomer)
1.7 Inchi
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3
1.8 InChkey
OAYXUHPQHDHDDZ-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCOCCOCCO
1.10 Isomers Smiles
CCCCOCCOCCO
2. Properties
2.1 Density
0.955
2.1 Melting point
-68℃
2.1 Boiling point
231℃
2.1 Refractive index
1.431-1.433
2.1 Flash Point
100℃
2.2 Precise Quality
162.12600
2.2 PSA
38.69000
2.2 logP
0.81200
2.2 Viscosity
0.0649 cP at 20 °C
2.3 VaporDensity
5.6 (vs air)
2.4 Appearance
Clear, colorless liquid with a faint butyl odor.
2.5 Atmospheric OH Rate Constant
7.44e-11 cm3/molecule*sec
2.6 Storage
Ambient temperatures.
2.7 Autoignition Temperature
442 °F (USCG, 1999)
2.8 Chemical Properties
Diethylene glycol monobutyl ether is a colorless, high-boiling liquid with a mild odour. It is miscible in proportions with water, alcohol (methanol), ketones (acetone), ethers (ethyl ether), aromatic hydrocarbons (benzene), paraffinic hydrocarbons (n-heptane), and halogenated hydrocarbons (carbon tetrachloride). As it is an ether-alcohol type compound it possesses solvent action for many substances such as oils, dyes, gums, and natural and synthetic resins. It is used as a high-boiling solvent in nitrocellulose lacquers and other synthetic coatings, baking lacquers, flash-dry printing inks, and dye bath.
2.9 Color/Form
Colorless liquid
2.10 Contact Allergens
This organic solvent belongs to the carbitols group andis included in waterbased liquids such as paints, surfacecleaners, polishes, and disinfectants. It is consideredto be an exceptional allergen.
2.11 Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
2.12 HenrysLawConstant
7.20e-09 atm-m3/mole
2.13 Odor
Faint butyl odor
2.14 PH
Neutral
2.15 pKa
14.37±0.10(Predicted)
2.16 Water Solubility
soluble
2.17 Spectral Properties
Index of refraction: 1.4258 at 27 deg C/D
Intense mass spectral peaks: 57 m/z (100%), 45 m/z (94%), 41 m/z (34%), 56 m/z (19%)
IR: 97 (Coblentz Society Spectral Collection)
Raman: 200 (Sadtler Research Laboratories spectral collection)
MASS: 62967 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
2.18 Stability
Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
2.19 StorageTemp
Store below +30°C.
2.20 Surface Tension
30.0 dynes/cm
3. Use and Manufacturing
3.1 Chemical Reactivity
Reactivity with Water No reaction; Reactivity with Common Materials: No reaction; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.
3.2 General Description
Colorless liquid with a mild pleasant odor. Mixes with water.
3.3 Purification Methods
Dry the ether with anhydrous K2CO3 or CaSO4, filter and fractionally distil it. Peroxides can be removed by refluxing with stannous chloride or a mixture of FeSO4 and KHSO4 (or, less completely, by filtration under slight pressure through a column of activated alumina). [Beilstein 1 IV 2394.]
3.4 Usage
Solvent.
3.5 Waste Disposal
DGBE is mixed with a combustible solventand burned in a chemical incinerator. Smallamounts may be disposed down the drainwith large amounts of water. Butyldiglycol Preparation Products And Raw materials Raw materials
4. Safety and Handling
4.1 Symbol
GHS07
4.1 Hazard Codes
Xi
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S24;S26
4.1 Exposure Standards and Regulations
Diethylene glycol monobutyl ether is an indirect food additive for use only as a component of adhesives.
4.2 Octanol/Water Partition Coefficient
log Kow = 0.56
4.3 Fire Hazard
Butyldiglycol is combustible.
4.4 Other Preventative Measures
IF ... MATERIALS ARE AGITATED OR HEATED, OR IF SKIN CONTACT IS EXTENSIVE & PROLONGED, IT IS ADVISABLE TO PROTECT PERSONNEL BY ENCLOSING PROCESS OR PROVIDING LOCAL EXHAUST VENTILATION. SKIN & EYE PROTECTION SHOULD ALSO BE WORN IF POSSIBILITY OF SUCH CONTACT EXISTS. /GLYCOLS & DERIV/
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.
THE LIMITED REPEATED DOSE DATA AVAILABLE SUGGEST CAUTION IN HANDLING WHERE REPEATED EXPOSURES MAY BE EXPECTED.
4.5 Hazard Declaration
H319
4.5 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
4.6 RIDADR
无资料?
4.6 Fire Fighting Procedures
ALCOHOL FOAM, CARBON DIOXIDE, DRY CHEMICAL.
4.7 FirePotential
Combustible
COMBUSTIBLE WHEN EXPOSED TO HEAT OR FLAME; CAN REACT WITH OXIDIZING MATERIALS.
4.8 Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. Mddly toxic by skin contact. A severe eye irritant. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use alcohol foam, CO2, or dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also GLYCOL ETHERS.
4.9 Caution Statement
P305 + P351 + P338
4.9 Formulations/Preparations
USEPA/OPP Pesticide Code 011502; Trade Names: Dowanol or.
Grade: Technical.
4.10 WGK Germany
1
4.10 RTECS
KJ9100000
4.10 Protective Equipment and Clothing
MODERATELY IRRITATING & INJURIOUS TO EYES, NOT APPRECIABLY IRRITATING TO SKIN ... .
4.11 Reactivities and Incompatibilities
Glycol ethers, glycols, ketones, and alcohols undergo violent decomposition in contact with 68-72% perchloric acid
4.12 Skin, Eye, and Respiratory Irritations
MODERATELY IRRITATING & INJURIOUS TO EYES, NOT APPRECIABLY IRRITATING TO SKIN ... .
4.13 Toxicity
LD50 orally in rats, guinea pigs: 6.56, 2.00 g/kg (Smyth)
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
Diethylene glycol mono-n-butyl ether has a wide variety of applications in Chiral chemistry and green chemistry. It is also used in cosmetics. It is used as diluents and leveling agents in the manufacture of paints and in baking. It is also used in the manufacture of nitrocellulose. In brake fluid, it is used as an additive. It is used in the printing industry due to its slow evaporation rate. It is also used as a fixative for perfumes and antiseptics. It is used as an additive to prevent ice buildup in jet fuel.
9.1 Merck
14,1557
9.2 BRN
1739225
9.3 Chemical Properties
Diethylene glycol monobutyl ether is a colorless, high-boiling liquid with a mild odour. It is miscible in proportions with water, alcohol (methanol), ketones (acetone), ethers (ethyl ether), aromatic hydrocarbons (benzene), paraffinic hydrocarbons (n-heptane), and halogenated hydrocarbons (carbon tetrachloride). As it is an ether-alcohol type compound it possesses solvent action for many substances such as oils, dyes, gums, and natural and synthetic resins. It is used as a high-boiling solvent in nitrocellulose lacquers and other synthetic coatings, baking lacquers, flash-dry printing inks, and dye bath.
9.4 Uses
Solvent.
9.5 Uses
Diethylene glycol monobutyl ether (DGBE)is used as a solvent for cellulose ester,lacquers, varnishes, and dyes; as a primarycomponent of the aqueous film-forming foam that is used by the U.S. Navy in shipboardfirefighting systems (Hobson et al. 1987).
9.6 General Description
Colorless liquid with a mild pleasant odor. Mixes with water.
9.7 Air & Water Reactions
Oxidizes readily in air to form unstable peroxides that may explode spontaneously [Bretherick, 1979 p.151-154, 164]. Water soluble.
9.8 Reactivity Profile
Butyldiglycol is a ether-alcohol derivative. The ether being relatively unreactive. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert alcohols to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
9.9 Health Hazard
Inhalation for brief periods has no significant effect. Contact with liquid causes moderate irritation of eyes and corneal injury. Prolonged contact with skin causes only minor irritation.
9.10 Health Hazard
DGBE showed low toxicity in test species.Toxic symptoms are similar to those ofother glycol ethers containing two etherealoxygen atoms. The routes of entry into thebody are ingestion and absorption throughthe skin. Hobson and coworkers (1987)investigated the subchronic oral toxicity ofDGBE in rats. The toxic effects observedwere lowering of food consumption, elevatedliver and spleen weights, lowered redblood cell counts and lymphocyte counts,and a dose-related decrease in corpuscularhemoglobin concentration. The high dosescaused pulmonary congestion. No renaldamage was reported.
LD50 value, oral (guinea pigs): 2000 mg/kg
DGBE is an eye irritant. There is no reporton teratogenicity of this compound.
9.11 Fire Hazard
Butyldiglycol is combustible.
9.12 Chemical Reactivity
Reactivity with Water No reaction; Reactivity with Common Materials: No reaction; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.
9.13 Contact allergens
This organic solvent belongs to the carbitols group and is included in waterbased liquids such as paints, surface cleaners, polishes, and disinfectants. It is considered to be an exceptional allergen.
9.14 Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. Mddly toxic by skin contact. A severe eye irritant. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use alcohol foam, CO2, or dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also GLYCOL ETHERS.
9.15 Purification Methods
Dry the ether with anhydrous K2CO3 or CaSO4, filter and fractionally distil it. Peroxides can be removed by refluxing with stannous chloride or a mixture of FeSO4 and KHSO4 (or, less completely, by filtration under slight pressure through a column of activated alumina). [Beilstein 1 IV 2394.]
9.16 Waste Disposal
DGBE is mixed with a combustible solventand burned in a chemical incinerator. Smallamounts may be disposed down the drainwith large amounts of water.
10. Computational chemical data
  • Molecular Weight: 162.22672g/mol
  • Molecular Formula: C8H18O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 162.125594432
  • Monoisotopic Mass: 162.125594432
  • Complexity: 66.4
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 38.7
  • Heavy Atom Count: 11
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAEAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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