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(Z)-3-hexen-1-yl isovalerate

Chemical Structure

General Material Information

Preferred name (Z)-3-hexen-1-yl isovalerate
Trivial Name cis-3-Hexenyl isovalerate
Short Description cis-3-hexenyl isovalerate
Formula C11 H20 O2
CAS Number 35154-45-1
FEMA Number 3498
ECHA Number 252-404-3
FDA UNII L9KN8775G8
Nikkaji Number J41.509J
Beilstein Number 2433447
MDL MFCD00036533
xLogP3-AA 3.20 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
Synonyms
  • butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester
  • butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester
  • butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-
  • butyric acid, 3-methyl-, (Z)-hex-3-en-1-yl ester
  • (3Z)- hex-3-en-1-yl 3-methylbutanoate
  • (Z)- hex-3-enyl 3-methyl butanoate
  • (Z)- hex-3-enyl 3-methylbutanoate
  • (Z)- hex-3-enyl isovalerate
  • [(Z)- hex-3-enyl] 3-methylbutanoate
  • (Z)-3-hexen-1-yl 3-methyl butanoate
  • cis-3-hexen-1-yl 3-methyl butanoate
  • (Z)-3-hexen-1-yl isopentanoate
  • cis-3-hexen-1-yl isopentanoate
  • (Z)-3-hexen-1-yl isovalerate
  • cis-3-hexen-1-yl isovalerate
  • cis-3-hexenyl 3-methylbutanoate
  • (Z)-3-hexenyl 3-methylbutyrate
  • hexenyl cis-3 isovalerate
  • hexenyl cis-3 isovalerate (3-methylbutyrate)
  • cis-3-hexenyl i-valerate
  • cis-3-hexenyl iso valerate
  • cis-3-hexenyl isopentanoate
  • (Z)-3-hexenyl isovalerate
  • C3 hexenyl isovalerate
  • cis-3-hexenyl isovalerate
  • cis-3-hexenyl isovalerate natural
  • cis-3-hexenyl isovaleratefcc, no antioxidant
  • cis-3-hexenyl-3-methylbutanoate
  • hexenyl-cis-3-iso-valerate FCC
  • cis 3-hexyl isovalerianate
  • 3-methyl butanoic acid (3Z)-3-hexen-1-yl ester
  • (Z)-iso valeric acid 3-hexen-1-yl ester
  • iso valeric acid cis-3-hexenyl ester
  • iso valeric acid, 3-hexenyl ester, (Z)-
  • [(Z)-hex-3-enyl] 3-methylbutanoate
  • cis-3-Hexenyl isovalerate
  • AI 3-35966
  • cis-3-Hexenyl isopentanoate
  • (Z)-Hex-3-enyl 3-methylbutanoate
  • (Z)-3-Hexenyl isovalerate
  • cis-Hex-3-enyl 3-methylbutanoate
  • (Z)-3-Hexenyl 3-methylbutyrate
  • cis-3-Hexenyl 3-methylbutyrate
  • (3Z)-Hexenyl isovalerate
  • (3Z)-Hexenyl 3-methyl butyrate

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Literature & References

[(Z)-hex-3-enyl] 3-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:35154-45-1
Pubchem (cid):5367681
Pubchem (sid):135017168
Pherobase:View
Publications by PubMed
Composition of the essential oil of Cynanchum mongolicum (Asclepiadaceae) and insecticidal activities against Aphis glycines (Hemiptera: Aphidiae).

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
HMDB (The Human Metabolome Database):HMDB38278
FooDB:FDB017576
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 184.27879333496
Specific gravity @ 25 °C
Pounds per Gallon 7.273 to 7.289
Refractive Index 1.429 to 1.435 @ 20 °C
Acid Value 2 max KOH/g
Vapor Pressure 0.061 mmHg @ 25 °C
Vapor Density 6.3
Flash Point TCC Value 60 °C TCC
logP (o/w) 3.772 est
Solubility
alcohol Yes
fixed oils Yes
propylene glycol Yes
water, 19.61 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
fresh, apple green apple, fruity, tropical, pineapple, green, floral, dirty
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 4 hour(s) at 100.00 %
Luebke, William tgsc, (1986) At 10.00 % in dipropylene glycol. fresh green apple fruity tropical pineapple
Mosciano, Gerard P&F 14, No. 6, 47, (1989) Green, fruity, floral and dirty
Flavor Type: Green
green, apple skin, fruity, tropical, grassy, bean green bean, musty
Luebke, William tgsc, (1986) Green apple skin fruity tropical grassy green bean
Mosciano, Gerard P&F 14, No. 6, 47, (1989) At 10.00 ppm. Musty, green, fruity
Ripe apple, blueberry, banana, plum, and guava. Also useful for cheese and walnut at higher levels. Valerian type notes, cheese, ripe fruity notes
General comment Powerful fruity green taste, reminiscent of apple

Occurrences

Potential Uses

Applications
Odor purposes Apple green apple, Banana, Blueberry, Guava, Melon, Mint, Pear, Pineapple, Plum, Strawberry, Valerian
Flavoring purposes Tea, Tropical, 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 > 4900 mg/kg
National Technical Information Service. Vol. AD-A053-884

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
National Technical Information Service. Vol. AD-A053-884

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 (Z)-3-hexen-1-yl isovalerate usage levels up to:
4.0000 % 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):

Safety and efficacy of non-conjugated and accumulated unsaturated straight-chain and branched-chain, aliphatic primary alcohols, aldehydes, acids, acetals and esters belonging to chemical group 4 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):35154-45-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5367681
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:2
[(Z)-hex-3-enyl] 3-methylbutanoate
Chemidplus:0035154451
RTECS:NY1505000 for cas# 35154-45-1