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3-hexenyl isovalerate

Chemical Structure

General Material Information

Preferred name 3-hexenyl isovalerate
Trivial Name 3-Hexenyl isovalerate
Short Description 3-hexenyl 3-methylbutanoate
Formula C11 H20 O2
CAS Number 10032-11-8
FEMA Number 3498
Flavis Number 9.505
ECHA Number 233-104-1
FDA UNII L9KN8775G8
COE Number 2344
xLogP3-AA 3.20 (est)
NMR Predictor External link
JECFA Food Flavoring 202 3-hexenyl 3-methylbutanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 10032-11-8 ; 3-HEXENYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, 3-hexen-1-yl ester
  • butyric acid, 3-methyl-, hex-3-en-1-yl ester
  • butyric acid, 3-methyl-, hex-3-enyl ester
  • hex-3-en-1-yl 3-methylbutanoate
  • hex-3-enyl 3-methylbutanoate
  • hex-3-enyl isovalerate
  • 3-hexen-1-yl 3-methyl butanoate
  • 3-hexen-1-yl 3-methylbutanoate
  • 3-hexen-1-yl isovalerate
  • 3-hexenyl 3-methylbutanoate
  • 3-methyl butanoic acid 3-hexen-1-yl ester
  • iso valeric acid 3-hexen-1-yl ester
  • Isovaleric acid, 3-hexenyl ester
  • Butanoic acid, 3-methyl-, 3-hexenyl ester
  • 3-Hexen-1-yl 3-methylbutanoate
  • 3-Hexen-1-yl isovalerate

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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
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 184.27879333496
Boiling Point 231 to 232°C @ 760 mm Hg
Vapor Pressure 0.061 mmHg @ 25 °C
Flash Point TCC Value 79.44 °C TCC
logP (o/w) 3.772 est
Solubility
alcohol Yes
water, 19.61 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
sweet, apple green apple, apple
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity > 4 hour(s) at 100.00 %
General comment At 10.00 % in dipropylene glycol. sweet green apple
Flavor Type: Green
valerian root, cheesy, ripe, fruity
General comment Valerian root cheese ripe fruity
Ripe apple, blueberry, banana, plum, and guava. Also useful for cheese and walnut at higher levels. Valerian type notes, cheese, ripe fruity notes

Occurrences

Safety Information

Safety information

Preferred SDS: View
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:
Not determined
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 3-hexenyl isovalerate usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 8.00 (μg/capita/day)
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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -37.00000
beverages(nonalcoholic): -14.00000
beverages(alcoholic): -7.00000
breakfast cereal: --
cheese: --
chewing gum: -2.60000
condiments / relishes: --
confectionery froastings: -28.70000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -16.00000
fruit ices: -16.00000
gelatins / puddings: -14.70000
granulated sugar: --
gravies: --
hard candy: --
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):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):10032-11-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :37065
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:2
hex-3-enyl 3-methylbutanoate
Chemidplus:0010032118