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hexyl isovalerate

Chemical Structure

General Material Information

Preferred name hexyl isovalerate
Trivial Name Hexyl isovalerate
Short Description hexyl 3-methylbutanoate
Formula C11 H22 O2
CAS Number 10032-13-0
FEMA Number 3500
Flavis Number 9.529
ECHA Number 233-105-7
FDA UNII 5FJ2M7YCY6
Nikkaji Number J149.337J
Beilstein Number 1759161
MDL MFCD00048883
COE Number 10692
NMR Predictor External link
JECFA Food Flavoring 199 hexyl 3-methylbutanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 10032-13-0 ; HEXYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, hexyl ester
  • butyric acid, 3-methyl-, hexyl ester
  • hexyl 3-methyl butanoate
  • hexyl 3-methyl butyrate
  • hexyl 3-methylbutanoate
  • hexyl iso valerate
  • hexyl isopentanoate
  • N- hexyl isopentanoate
  • N- hexyl isovalerate
  • hexyl isovalerate natural
  • hexyl isovalerianate
  • hexyl isovaleriate
  • hexyl-3-methylbutanoate natural
  • hexyl-iso-valerate FCC
  • hexyle isovalerate
  • 3-methyl butanoic acid hexyl ester
  • 3-methyl butyric acid hexyl ester
  • 3-methylbutyric acid hexyl ester
  • iso valeric acid hexyl ester
  • iso valeric acid, hexyl ester
  • Isovaleric acid, hexyl ester
  • n-Hexyl isovalerate
  • 3-Methylbutyric acid hexyl ester
  • n-Hexyl isopentanoate
  • Hexyl 3-methylbutyrate
  • 3-Methylbutanoic acid hexyl ester

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

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Literature & References

hexyl 3-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:10032-13-0
Pubchem (cid):61455
Pubchem (sid):135017169
Pherobase:View
Publications by PubMed
Volatile constituents of commercial imported and domestic black-ripe table olives (Olea europaea).
Comparative metabolic profiling to investigate the contribution of O. oeni MLF starter cultures to red wine composition.
Headspace-solid phase microextraction coupled to gas chromatography-combustion-isotope ratio mass spectrometer and to enantioselective gas chromatography for strawberry flavoured food quality control.
Identification of potent odourants in wine and brewed coffee using gas chromatography-olfactometry and comprehensive two-dimensional gas chromatography.
Female-induced increase of host-plant volatiles enhance specific attraction of aphid male Dysaphis plantaginea (Homoptera: Aphididae) to the sex pheromone.
Quantification of selected aroma-active compounds in strawberries by headspace solid-phase microextraction gas chromatography and correlation with sensory descriptive analysis.
A sensitive liquid chromatographic method for the analysis of isovaleric and valeric acids in urine as fluorescent derivatives.
Application of purge and trap extraction and gas chromatography for determination of minor esters in cider.
Response of plum curculio (Coleoptera: Curculionidae) to odor-baited traps near woods.
Enhanced sensitivity to androstenone following regular exposure to pemenone.

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):HMDB32044
FooDB:FDB008748
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon 7.089 to 7.148
Refractive Index 1.417 to 1.421 @ 20 °C
Acid Value 2 max KOH/g
Vapor Pressure 0.158 mmHg @ 25 °C
Flash Point TCC Value 87.78 °C TCC
logP (o/w) 4.196 est
Solubility
alcohol Yes
fixed oils Yes
water, 12.56 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, green, fruity, apple, apple skin, strawberry, fresh, juicy
Odor strength medium
Substantivity 3 hour(s) at 100.00 %
Luebke, William tgsc, (1996) At 100.00 %. sweet green fruity apple unripe fruit apple skin strawberry
General comment At 100.00 %.
Mosciano, Gerard P&F 17, No. 3, 57, (1992) Sweet, fruity, green, apple-like with fresh juicy skin notes
Flavor Type: Green
green, fruity, apple, ripe, waxy, pear
Mosciano, Gerard P&F 17, No. 3, 57, (1992) At 20.00 ppm. Green, fruity, apple meat, with ripe, waxy pear nuances

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Berry, Earth, Mint, Pear, Pineapple, Strawberry, Tobacco, Valerian
Flavoring purposes Valerian
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 353, 1988.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 353, 1988.

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 hexyl isovalerate usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.90 (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: -51.70000
beverages(nonalcoholic): -21.50000
beverages(alcoholic): -7.00000
breakfast cereal: --
cheese: --
chewing gum: -0.23000
condiments / relishes: --
confectionery froastings: -36.70000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -25.00000
fruit ices: -25.00000
gelatins / puddings: -31.30000
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

Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):10032-13-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61455
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hexyl 3-methylbutanoate
Chemidplus:0010032130
RTECS:EK7908500 for cas# 10032-13-0