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allyl isovalerate

Chemical Structure

General Material Information

Preferred name allyl isovalerate
Trivial Name Allyl isovalerate
Short Description 2-propenyl 3-methylbutanoate
Formula C8 H14 O2
CAS Number 2835-39-4
FEMA Number 2045
Flavis Number 9.489
ECHA Number 220-609-7
FDA UNII 3551Z86V7T
Nikkaji Number J36.953E
Beilstein Number 1750520
MDL MFCD00048350
COE Number 2098
xLogP3-AA 2.00 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 7 allyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2835-39-4 ; ALLYL ISOVALERATE
Synonyms
  • allyl 3-methyl butanoate
  • allyl 3-methyl butyrate
  • allyl 3-methylbutanoate
  • allyl 3-methylbutyrate
  • allyl isopentanoate
  • allyl isovalerianate
  • butanoic acid, 3-methyl-, 2-propen-1-yl ester
  • butyric acid, 3-methyl-, allyl ester
  • 3-methyl butanoic acid 2-propenyl ester
  • 3-methyl butyric acid allyl ester
  • 3-methylbutanoic acid, 2-propenyl ester
  • 3-methylbutyric acid, allyl ester
  • prop-2-en-1-yl 3-methylbutanoate
  • prop-2-enyl 3-methylbutanoate
  • 2-propen-1-yl isovalerate
  • 2-propenyl 3-methyl butanoate
  • 2-propenyl 3-methylbutanoate
  • 2-propenyl isopentanoate
  • 2-propenyl isovalerate
  • iso valeric acid allyl ester
  • iso valeric acid, allyl ester
  • allyl isovalerate fcc
  • Isovaleric acid, allyl ester
  • Butanoic acid, 3-methyl-, 2-propenyl ester
  • NSC 18606

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

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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
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C19318
HMDB (The Human Metabolome Database):HMDB38036
FooDB:FDB017246
Export Tariff Code:2915.60.0000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 142.19798278809
Specific gravity @ 25 °C
Pounds per Gallon 7.314 to 7.356
Refractive Index 1.413 to 1.418 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 1.949 mmHg @ 25 °C
Flash Point TCC Value 61.11 °C TCC
logP (o/w) 2.462 est
Solubility
alcohol Yes
water, 475.7 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, banana, apple, pineapple, cherry, pungent
General comment At 10.00 % in dipropylene glycol. sweet fruity banana apple pineapple cherry
Mosciano, Gerard P&F 17, No. 1, 41, (1992) Sweet, slightly pungent, fruity, banana, apple and pineapple-like
Flavor Type: Fruity
sweet, fruity, apple, banana, pineapple, bubble gum
Mosciano, Gerard P&F 17, No. 1, 41, (1992) At 5.00 ppm. Sweet fruity, with an apple, banana, pineapple and bubble gum-like nuance
General comment Sweet fruity apple banana pineapple bubble gum

Potential Uses

Applications
Odor purposes Apple, Banana, Bubble gum, Cherry, Fruit, Grape, Pineapple
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 21/22 - Harmful in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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.
Human Experience:
1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 230 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979.

oral-mouse LDLo 500 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER
National Toxicology Program Technical Report Series.

Dermal Toxicity:
skin-rabbit LD50 560 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 703, 1979.

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
IFRA Purity Specification:
Recommendation for allyl isovalerate usage levels up to:
3.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.06 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.19 (μg/capita/day)
Structure Class: II
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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: 15.0000048.00000
beverages(nonalcoholic): -8.60000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -18.00000
fruit ices: -18.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: --
hard candy: -22.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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):

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 200, Revision 1 (FGE.200 Rev.1): 74 a,ß-unsaturated aliphatic aldehydes and precursors from chemical subgroup 1.1.1 of FGE.19
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
Carcinogenic Potency Database:Search
EPA GENetic TOXicology:Search
EPA Substance Registry Services (TSCA):2835-39-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :17816
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WISER:UN 1992
WGK Germany:3
prop-2-enyl 3-methylbutanoate
Chemidplus:0002835394
EPA/NOAA CAMEO:hazardous materials
RTECS:NY1412000 for cas# 2835-39-4