Isopropyl acetate

Iupac Name：propan-2-yl acetate

Molecular Weight：102.133

Modify Date.: 2022-10-30 19:35

Introduction: Isopropyl acetate has an intense, fruity odor. On dilution, it has asweet apple-like flavor. Synthesized by direct acetylation of isopropyl alcohol in the presence of various catalysts: concentrated H2S04, diethyl sulfate, chlorosulfonic acid, and boron trifluoride. View more+

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1. Names and Identifiers

1.1 Name: Isopropyl acetate

2. Properties

2.1 Density: 0.872

2.1 Melting point: -73.4℃

2.1 Boiling point: -100.1° F (NTP, 1992)

2.1 Refractive index: 1.377

2.1 Flash Point: 36° F (NTP, 1992)

2.2 Precise Quality: 102.06800

2.2 PSA: 26.30000

2.2 logP: 0.95790

2.2 Solubility: 1 M HCl: soluble50mg/mL, clear to slightly hazy, colorless

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: 3.52 (Air= 1)

2.5 AnalyticLaboratory Methods: Analyte: Isopropyl acetate;. Matrix: Air. Procedure: Adsorption on charcoal;, desorption with carbon disulfide;, gas chromatography. Range: 446-1870 mg/cu m. Precision 0.067; Sample size: 8 liters.

2.6 Appearance: Colorless liquid with a fruity odor.

2.7 Atmospheric OH Rate Constant: 3.40e-12 cm3/molecule*sec

2.8 AutoIgnition: 860° F (USCG, 1999)

2.9 Storage: Moisture Sensitive. Store under Nitrogen. Ambient temperatures.

2.10 Chemical Properties: Isopropyl acetate has an intense, fruity odor. On dilution, it has a sweet apple-like flavor.

2.11 Physical Properties: Clear, colorless liquid with an aromatic odor. Experimentally determined detection andrecognition odor threshold concentrations were 2.1 mg/m3 (500 ppbv) and 3.8 mg/m3 (910 ppbv),respectively (Hellman and Small, 1974).

2.12 Color/Form: Water-white liquid
Colorless liquid.

2.13 Heat of Combustion: -9420 Btu/lb= -5230 cal/g= -219X10+3 J/kg

2.14 Heat of Vaporization: 150 Btu/lb= 81 cal/g= 3.4X10+5 J/kg

2.15 HenrysLawConstant: 2.78e-04 atm-m3/mole

2.16 Ionization Potential: 9.95 eV

2.17 Odor: Aromatic

2.18 Odor Threshold: 0.19 mg/cu m (odor low); 1520.00 mg/cu m (odor high).

2.19 Physical: ISOPROPYL ACETATE; is a clear colorless liquid. Flash point 40°F. Vapors are heavier than air. Contact with the material may irritate skin, eyes or mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used as a solvent.

2.20 Water Solubility: 2.90 g/100 mL

2.21 Spectral Properties: INDEX OF REFRACTION: 1.3773 @ 20 DEG C; SADTLER REFERENCE NUMBER: 1473 (IR, PRISM); 99 (UV)
IR: 10939 (Sadtler Research Laboratories IR Grating Collection)
UV: 7-51 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 14814 (Sadtler Research Laboratories Spectral Collection)
MASS: 277 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

2.22 Stability: Stable. Flammable - note low flash point. Incompatible with strong oxidizing agents, strong acids, nitrates, alkali metals. May attack some plastics and rubber.

2.23 StorageTemp: Flammables area

2.24 Surface Tension: 26 dynes/cm= 0.026 N/m @ 20 deg C

3. Use and Manufacturing

3.1 Chemical Reactivity: Reactivity with Water: No reaction; Reactivity with Common Materials: No reactions; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.

3.2 Definition: ChEBI: A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle.

3.3 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 2071 companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 2071 companies. For more detailed information, please visit ECHA C&L website

Of the 34 notification(s) provided by 2070 of 2071 companies with hazard statement code(s):

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H319 (99.03%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H336 (97.83%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P312, P337+P313, P370+P378, P403+P233, P403+P235, P405, and P501

3.4 Methods of Manufacturing: Prepared from propylene; and anhydrous acetic acid; in presence of a catalyst.

3.5 Produe Method: Isopropyl acetate is prepared from propylene and anhydrousacetic acid in the presence of a catalyst . It may also beproduced by reacting isopropyl alcohol with acetic acid in thepresence of catalysts .

3.6 Purification Methods: Wash the acetate with 50% aqueous K2CO3 (to remove acid), then with saturated aqueous CaCl2 (to remove any alcohol). Dry it with CaCl2 and fractionally distil it. [Beilstein 2 IV 141.] Isopropyl acetate Preparation Products And Raw materials Raw materials

3.7 Usage: Solvent for cellulose derivatives, plastics, oils and fats; in perfumery.

4. Safety and Handling

4.1 Symbol: GHS02;GHS07;

4.1 Hazard Codes: F; Xi

4.1 Signal Word: DANGER

4.1 Risk Statements: R11;R36/37/38

4.1 Safety Statements: S16;S26;S36

4.1 Exposure Standards and Regulations: Isopropyl acetate is an indirect food additive for use only as a component of adhesives.
Isopropyl acetate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

4.2 Packing Group: II

4.2 Octanol/Water Partition Coefficient: log Kow = 1.02 [Abraham MH et al; J Pharm Sci 83: 1085-100 (1994)] PubMed Abstract

4.3 Fire Hazard: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

4.4 Other Preventative Measures: 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.
... PROCESSES ... SHOULD BE EQUIPPED WITH EXHAUST VENTILATION. APPROPRIATE SAFETY MEASURES ARE REQUIRED FOR WORK IN CONFINED SPACES ... . /ESTERS/
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet should be immediately removed due to its flammability hazard.

4.5 Hazard Class: 3

4.5 Hazard Declaration: H225; H319; H336

4.5 Cleanup Methods: 1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quantities, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected and atomized in a suitable combustion chamber.

4.6 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
1. By absorbing 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.
Isopropyl acetate is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration.
The following wastewater treatment technologies have been investigated for isopropyl acetate: Concentration process: Activated carbon.

4.7 DOT Emergency Guidelines: /GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.

4.8 RIDADR: UN 1220

4.8 Fire Fighting Procedures: Extinguish with dry chem, /alcohol/ foam, or carbon dioxide. Water may be ineffective. Cool exposed containers with water.
Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities. Apply water from as far a distance as possible.

4.9 FirePotential: KEEP AWAY FROM HEAT & OPEN FLAME ... Dangerous fire hazard when exposed to heat, flame, or oxidizers. Moderatedly explosive when exposed to heat or flame.
Floats and mixes slowly with water. Flammable, irritating vapor is produced.

4.10 Caution Statement: P210-P305 + P351 + P338-P370 + P378-P403 + P235

4.10 Formulations/Preparations: Grades or Purity: 95-99+%
Grades: 95%; 85 to 88%

4.11 WGK Germany: 1

4.11 RTECS: AI4930000

4.11 Protective Equipment and Clothing: Organic vapor canister or air-supplied mask; chem goggles or face splash shield
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Recommendations for respirator selection. Max concn for use: 1800 ppm. Respirator Class(es): Any supplied-air respirator operated in a continuous flow mode. Eye protection needed. Any self-contained breathing apparatus with a full facepiece. Any supplied-air respirator with a full facepiece.
Recommendations for respirator selection. Condition: Emergency or planned entry into unknown concn or IDLH conditions: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. 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 breathing apparatus operated in pressure-demand or other positive-pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any appropriate escape-type, self-contained breathing apparatus.
Wear positive-pressure SCBA and protective equipment specified by references such as the DOT Emergency Response Guidebook or the CANUTEC Initial Emergency Response Guide. If special chemical protective clothing is required, consult the chemical manufacturer or specific protective clothing compatibility charts. Delay entry until trained personnel and proper protective equipment are available. Remove patient from contaminated area. Quickly remove and isolate patient's clothing, jewelry, and shoes. Gently blot excess liquids with absorbent material. Rinse patient with warm water, 30 deg C/86 deg F, if possible. Wash patient with Tincture of Green Soap or a mild liquid soap and large quantities of water.

4.12 Reactivities and Incompatibilities: ... CAN REACT VIGOROUSLY WITH OXIDIZING MATERIALS.
Nitrates; strong oxidizers, alkalis & acids.

4.13 Skin, Eye, and Respiratory Irritations: Isopropyl acetate irritates the eyes and upper respiratory tract.

4.14 Safety: Hazard Codes: FXi
Risk Statements: 11-36/37/38
R11: Highly flammable
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 16-26-36
S16: Keep away from sources of ignition
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 1220 3/PG 2
WGK Germany: 1
RTECS: AI4930000
HazardClass: 3
PackingGroup: II

4.15 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TCLo	inhalation	200ppm (200ppm)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	AMA Archives of Industrial Health. Vol. 21, Pg. 28, 1960.
human	TCLo	unreported	200ppm (200ppm)	SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE	Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.
rabbit	LD50	oral	6946mg/kg (6946mg/kg)		Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit	LD50	skin	> 20mL/kg (20mL/kg)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat	LC50	inhalation	50600mg/m3/8H (50600mg/m³)		American Industrial Hygiene Association Journal. Vol. 20, Pg. 364, 1959.
rat	LD	intraperitoneal	> 174mg/kg (174mg/kg)		Journal of Surgical Research. Vol. 53, Pg. 572, 1992.
rat	LD50	oral	6750mg/kg (6750mg/kg)		Union Carbide Data Sheet. Vol. 3/24/1970,
rat	LDLo	intravenous	174mg/kg (174mg/kg)		Journal of Surgical Research. Vol. 53, Pg. 572, 1992.

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H319 Causes serious eye irritation H336 May cause drowsiness or dizziness
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

108-21-4Total: 81 Synthesis Route

67-63-0 131 Suppliers

108-21-4 159 Suppliers

Literatures:
US2036353 , ; Journal of the American Chemical Society, , vol. 55, p. 5052
Yield: null

64-19-7 144 Suppliers

187737-37-7

108-21-4 159 Suppliers

109-60-4 184 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 106, # 19 p. 5577 - 5585
Yield: null

67-63-0 131 Suppliers

108-21-4 159 Suppliers

2741-16-4 16 Suppliers

67-64-1

71-43-2 200 Suppliers

Literatures:
Dodonov, V. A.; Gushchin, A. V.; Brilkina, T. G. J. Gen. Chem. USSR (Engl. Transl.), 1985 , vol. 55, # 1 p. 73 - 80,63 - 68
Yield: null

View all

8. Precursor and Product

precursor:

75-36-5

64713-85-5

141-78-6

563-80-4

758-12-3

67-63-0

50-70-4

60-35-5

79-20-9

25424-50-4

591-87-7

50-99-7

64-19-7

106-36-5

57-50-1

108-20-3

546-68-9

5211-42-7

View all

product :

59779-75-8

24704-57-2

127421-46-9

142-26-7

87776-13-4

35219-73-9

1445-75-6

19144-86-6

14477-74-8

1817-57-8

17903-00-3

1424-22-2

94621-15-5

64-19-7

690-64-2

75-30-9

14478-13-8

1522-46-9

36283-44-0

645-13-6

17066-33-0

507-02-8

623-60-9

98-82-8

780-69-8

10299-35-1

View all

9. Other Information

9.0 Usage: Isopropyl acetate is a solvent in chemical industry, especially for cellulose, plastics, waxes, resins, gums, paints, oil and fats. and also as flavoring agent. It is an active component of perfumes and printing inks. It is also employed as an extractant for the preparation of antibiotics, vitamins and hormones.

10. Computational chemical data

Molecular Weight: 102.133g/mol
Molecular Formula: C₅H₁₀O₂
Compound Is Canonicalized: True
XLogP3-AA: 0.9
Exact Mass: 102.068079557
Monoisotopic Mass: 102.068079557
Complexity: 66.5
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 7
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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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