Isopropyl Acetate

HCID 7915

Basic information

CAS
108-21-4
Standard SMILES
CC(=O)OC(C)C
InChIKey
JMMWKPVZQRWMSS-UHFFFAOYSA-N
Molecular formula
C5H10O2
Average molar mass
102.13 g/mol
Monoisotopic mass
102.06807956

Overview

Isopropyl acetate appears as 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.

Names & identifiers

Preferred name
Isopropyl Acetate
IUPAC
propan-2-yl acetate
English name
Isopropyl acetate
Molecular formula
C5H10O2
Molecular weight
102.13

Names & synonyms

ISOPROPYL ACETATE108-21-4propan-2-yl acetate2-Propyl acetate2-AcetoxypropaneAcetic acid, 1-methylethyl esterIsopropyl ethanoateIsopropylacetatParacetatIsopropylacetaatAcetic Acid, isopropyl ester1-Methylethyl acetate
Show more names
IPACIPrOAcFEMA 2926ACETIC ACID ISOPROPYL ESTERCH3COOCH(CH3)2Ispropyl acetate2-propylacetate
Acetate d'isopropyleIsopropylester kyseliny octoveIsopropile (acetato di)Isopropyl (acetate d')FEMA No. 2926Isopropyl ester of acetic acidDTXSID2025478Isopropyle (acetate d')

Database identifiers

CAS
108-21-4
PubChem CID
7915
DTXSID
DTXSID2025478
ChEMBL
CHEMBL1608674
ChEBI
CHEBI:230546
UNII
1Y67AFK870
EC Number
203-561-1
Nikkaji
J2.862B

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

Chemical Classes · 2 items

Flammable agents - 3rd degree

Volatile Organic Compound (VOC)

SolventsSolvents -> Esters (<C12)
Cosmetics · 2 items

Cosmetic ingredients (Isopropyl Acetate) -> CIR (Cosmetic Ingredient Review)

Solvent

SpringerMaterials PropertiesSchoenflies notation
FragrancesFragrance Ingredient (Isopropyl acetate) -> IFRA transparency List
LogP · 3 items

log Kow = 1.02

1.02

1.02

Physicochemical properties

Melting point
-73 °C · -73 °C
Boiling point
88.8 °C · 88.8 °C
Density
0.872 g/mL · 0.872 g/mL at 25 °C(lit.)
vapor density
3.5 · 3.5 (vs air)
vapor pressure
47 mm · 47 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.377(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 0.4% (12 of 3126) of reports.

Danger

H225 (99.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

Hazard information

Regulatory Information · 5 items

Chemical: Acetic acid, 1-methylethyl ester

Acetic acid, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 1-methylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14777

Acetic acid, 1-methylethyl ester: HSNO Approval: HSR001182 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - Acetate esters (C2-C4): Human health tier II assessment
DOT LabelFlammable Liquid
Fire Hazards · 3 items

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Highly flammable. Vapour/air mixtures are explosive.

Fire Potential · 2 items

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.

Health Hazards · 2 items

Vapors irritate eyes and respiratory tract; high concentrations can be anesthetic. Liquid irritates eyes but causes no serious injury; may cause dermatitis; no serious effects if swallowed. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Use alcohol-resistant foam, foam, powder, carbon dioxide, fine water spray. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Refer for medical attention.

First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Do NOT induce vomiting. Refer for medical attention .

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 items

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from oxidants, strong acids and strong bases. Dry. Keep in a well-ventilated room. Store in an area without drain or sewer access.
Firefighting HazardsFlashback along vapor trail may occur.

Toxicology

Target OrgansEyes, skin, respiratory system, central nervous system
Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 15(SRC), determined from a water solubility of 29,000 mg/l(2) and a regression-derived equation(3), indicates that isopropyl acetate is expected to have very high mobility in soil(SRC). Volatilization of isopropyl acetate from moist soil surfaces is expected to be important(SRC) given a Henry's Law constant of 2.78X10-4 atm-cu m/mole(4). The potential for volatilization of isopropyl acetate from dry soil surfaces may exist(SRC) based on a vapor pressure of 60.4 mm Hg(5,SRC). Isopropyl acetate was determined to have a 5 day BOD of 61% using a settled domestic wastewater seed, and BOD's of 72%, 74% and 76% after 10, 15 and 20 days, respectively(6). When the same inoculum was added to synthetic sea water, the 5, 10, 15 and 20 day BOD's were 14%, 39%, 43%, 49%, respectively(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 15(SRC), determined from a water solubility of 29,000 mg/l(2,SRC) and a regression-derived equation(3), indicates that isopropyl acetate is not expected to adsorb to suspended solids and sediment in water(SRC). Isopropyl acetate is expected to volatilize from water surfaces(3,SRC) based upon a Henry's Law constant of 2.78X10-4 atm-cu m/mole(4,SRC). Estimated volatilization half-lives for a model river and model lake are 6 hours and 5 days, respectively(3,SRC). A base-catalyzed second-order hydrolysis rate constant of 9.1X10-2 L/mol-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 2.4 years and 88 days at pH values of 7 and 8, respectively(2,SRC). According to a classification scheme(6), an estimated BCF of 2(3,SRC), from the water solubility(2,SRC), suggests that bioconcentration in aquatic organisms is low(SRC). Isopropyl acetate was determined to have a 5 day BOD of 61% using a settled domestic wastewater seed, and BODs of 72%, 74% and 76% after 10, 15 and 20 days, respectively(7). When the same inoculum was added to synthetic sea water, the 5, 10, 15 and 20 day BOD's were 14%, 39%, 43%, 49%, respectively(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isopropyl acetate, which has a vapor pressure of 60.4 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isopropyl acetate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 4.6 days(3,SRC).

Food Survey Values · 2 items

Isopropyl acetate has been identified as a component of Concord grape juice essence(1). It was detected in a headspace analysis of intact nectarines, but it was not found in samples of the blended fruit(2). Isopropyl acetate was identified as a volatile flavor component of Kogyoke apples(3).

ISOPROPYL ACETATE IS REPORTED TO BE USED IN NON-ALCOHOLIC BEVERAGES @ 16 PPM, IN ICE CREAM, ICES, ... @ 17 PPM, IN CANDY @ 58 PPM, & IN BAKED GOODS @ 75 PPM.

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes · 2 items

The substance can be absorbed into the body by inhalation of its vapour and by ingestion.

inhalation, ingestion, skin and/or eye contact

Milk ConcentrationsIsopropyl acetate has been detected in the volatiles from cold-stored milk(1).

Regulatory information

FDA Requirements · 2 items

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.

Atmospheric Standards · 1 item

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Isopropyl acetate is produced, as an intermediate or final product, by process units covered under this subpart.

Safety data

wgk
1
IDLA
1,800 ppm
tsca
TSCA listed
rtecs
AI4930000
ridadr
UN 1220
hs_code
29153900

Chemistry & industry

Pharmacology

Absorption, Distribution and ExcretionIT IS ABSORBED THROUGH LUNG, GASTRO-INTESTINAL TRACT & SKIN OF ANIMALS.
Cellular LocationsCytoplasm

Uses & manufacturing

Uses · 6 items

CIR ingredient: Isopropyl Acetate

Used as a solvent and flavoring agent; [ACGIH] Solvent uses include nitrocellulose, resins, paints, lacquers, inks, insecticides, and perfumes; [Hawley]

Painting (Solvents) [Category: Paint]

SOLVENT FOR CELLULOSE DERIVATIVES, PLASTICS, OILS, AND FATS; IN PERFUMERY

SOLVENT FOR GUMS & RESINS; PARTLY FOR SHELLAC; CHIEFLY IN LACQUER INDUST

SYNTHETIC FLAVORING INGREDIENT

U.S. Production · 3 items

2023: 10,000,000 - <25,000,000 lb

(1972) 2.04X10+10 GRAMS (SALES)

(1982) 1.14X10+10 g (demand)

Consumption Patterns · 2 items

70% IN GENERAL COATING SOLVENT USE; 20% AS A PRINTING INK SOLVENT; 10% AS AN INT AND IN MISC APPLICATIONS (1968)

Printing inks, 40%; Coatings, 40%; Miscellaneous solvent uses, 20% (1982)

Consumer UsesSolvent
Industry UsesPigment
Methods of Manufacturing · 2 items

Prepared from propylene and anhydrous acetic acid in presence of a catalyst.

Reacting isopropyl alcohol with acetic acid in the presence of catalysts.

Applications · 3 items

OccurrenceReported found in pineapple, pear, cocoa, apple, banana, black currants, grapes, melons, strawberry, cheddar cheese, beer, white wine, red wine, cocoa, honey, soybean, yellow passion fruit, beans, plum brandy and nectarines

UsesIsopropyl acetate is used as a solvent for nitrocellulose, plastics, oils, and fats, and as a flavoring agent. Isopropyl Acetate is a widely used chemical solvent in organic and industrial syntheses. Also used in the dissolution of gallstones. Environmental contaminants; Food contaminants.

General DescriptionIsopropyl acetate appears as 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.

Preparation methods · 1 item

PreparationIsopropyl acetate is prepared from propylene and anhydrous acetic acid in the presence of a catalyst . It may also be produced by direct acetylation of isopropyl alcohol in the presence of various catalysts; concentrated H2SO4, diethyl sulfate, chlorosulfonic acid and boron trifluoride.

Upstream & downstream products

Upstream raw materials

Downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东铭宇供应链管理有限公司0531-18615601 18615601385
山东金悦源新材料有限公司18615186228 · [email protected]

Additional notes

DefinitionChEBI: Isopropyl acetate is 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.

Related reactions

995 records

Compound notes

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