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isopropenyl acetate

Chemical Structure

General Material Information

Preferred name isopropenyl acetate
Trivial Name Isopropenyl acetate
Short Description prop-1-en-2-yl acetate
Formula C5 H8 O2
CAS Number 108-22-5
FEMA Number 4152
Flavis Number 9.822
ECHA Number 203-562-7
FDA UNII 4AR9LAS337
Nikkaji Number J35.907F
Beilstein Number 1280347
MDL MFCD00008709
xLogP3-AA 1.00 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1835 isopropenyl acetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 108-22-5 ; ISOPROPENYL ACETATE
Synonyms
  • acetic acid isopropenyl ester
  • acetic acid, isopropenyl ester
  • 1-acetoxy-1-methyl ethylene
  • 1-acetoxy-1-methylethylene
  • 2-acetoxypropene
  • 2-acetoxypropylene
  • 1-methyl vinyl acetate
  • 1-methylethenyl acetate
  • 1-methylvinyl acetate
  • prop-1-en-2-yl acetate
  • iso propen-1-yl acetate
  • 1-propen-2-ol acetate
  • 1-propen-2-ol, acetate
  • 1-propen-2-yl acetate
  • 1-Propen-2-ol, 2-acetate
  • 1-Propen-2-ol, acetate
  • 2-Acetoxypropene
  • 2-Acetoxypropylene
  • 1-Acetoxy-1-methylethylene
  • 1-Methylvinyl acetate
  • 2-Acetoxy-1-propene
  • NSC 2197
  • NSC 8262
  • 2-Propenyl acetate
  • Isopropene acetate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

prop-1-en-2-yl acetate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:108-22-5
Pubchem (cid):7916
Pubchem (sid):134972897
Publications by US Patents
3,931,270 - Process for producing 2-thia substituted 1,4 diones
3,958,029 - Novel flavoring compositions and products comprising 2,5-dimethyl-3-thioisovaleryl furan

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB32351
FooDB:FDB009648
Export Tariff Code:2915.39.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 100.11715698242
Specific gravity @ 25 °C
Pounds per Gallon 7.63 to 7.68
Refractive Index 1.397 to 1.403 @ 20 °C
Boiling Point 94 to 95°C @ 760 mm Hg
Vapor Pressure 42.505001 mmHg @ 25 °C
Flash Point TCC Value 18.89 °C TCC
logP (o/w) 1.048 est
Solubility
alcohol Yes
propylene glycol Yes
water, 9522 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
ethereal, acetic, fruity, sweet, berry, grape skin
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity < 1 hour(s) at 100.00 %
Luebke, William tgsc, (2006) At 100.00 %. ethereal acetic fruity sweet berry grape skin
Flavor Type: Ethereal
ethereal, grape skin, sauerkraut, green
Luebke, William tgsc, (2006) At 25.00 ppm in water. ethereal lactate grape skin sauerkraut green

Occurrences

Potential Uses

Applications
Odor purposes Berry
Flavoring purposes Cheese, Fruit tropical fruit, Vegetable

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
S 36 - Wear suitable protective clothing.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 3000 mg/kg
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for isopropenyl acetate usage levels up to:
0.1000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 19.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2300 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 22
Click here to view publication 22
average usual ppmaverage maximum ppm
baked goods: 10.0000050.00000
beverages(nonalcoholic): 5.0000025.00000
beverages(alcoholic): --
breakfast cereal: 5.0000025.00000
cheese: 7.0000035.00000
chewing gum: --
condiments / relishes: 5.0000025.00000
confectionery froastings: 10.0000050.00000
egg products: --
fats / oils: 5.0000025.00000
fish products: 2.0000010.00000
frozen dairy: 7.0000035.00000
fruit ices: 10.0000050.00000
gelatins / puddings: 5.0000025.00000
granulated sugar: --
gravies: 20.00000100.00000
hard candy: --
imitation dairy: 7.0000035.00000
instant coffee / tea: --
jams / jellies: 5.0000025.00000
meat products: 2.0000010.00000
milk products: 7.0000035.00000
nut products: --
other grains: 5.0000025.00000
poultry: 2.0000010.00000
processed fruits: 7.0000035.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 5.0000025.00000
snack foods: 10.0000050.00000
soft candy: --
soups: 5.0000025.00000
sugar substitutes: --
sweet sauces: 5.0000025.00000
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Scientific Opinion on Flavouring Group Evaluation 95 (FGE.95): Consideration of aliphatic, linear or branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (69th meeting) structurally related to esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids evaluated by EFSA in FGE.05Rev1 (2008)
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):108-22-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7916
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2403
WGK Germany:1
prop-1-en-2-yl acetate
Chemidplus:0000108225
EPA/NOAA CAMEO:hazardous materials
RTECS:UD4200000 for cas# 108-22-5