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

Chemical Structure

General Material Information

Preferred name (Z)-3-hexen-1-yl isobutyrate
Trivial Name cis-3-Hexenyl isobutyrate
Short Description cis-3-hexenyl isobutyrate
Formula C10 H18 O2
CAS Number 41519-23-7
FEMA Number 3929
Flavis Number 9.563
ECHA Number 255-424-0
FDA UNII R84N0RD251
Nikkaji Number J183.044I
Beilstein Number 1759547
MDL MFCD00036529
COE Number 11783
xLogP3-AA 2.90 (est)
NMR Predictor External link
JECFA Food Flavoring 1275 cis-3-hexenyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 41519-23-7 ; (Z)-3-HEXENYL ISOBUTYRATE
Synonyms
  • iso butyric acid (Z)-hex-3-en-1-yl ester
  • (3Z)- hex-3-en-1-yl 2-methylpropanoate
  • (Z)- hex-3-enyl 2-methyl propanoate
  • (Z)- hex-3-enyl isobutyrate
  • [(Z)- hex-3-enyl] 2-methylpropanoate
  • hex-3(cis)-enyl isobutyrate
  • (Z)-3-hexen-1-yl 2-methyl propionate
  • cis-3-hexen-1-yl 2-methyl propionate
  • beta,gamma- hexen-1-yl isobutanoate
  • (Z)-3-hexen-1-yl isobutyrate
  • cis-3-hexen-1-yl isobutyrate
  • hexenyl cis-3 isobutyrate natural
  • cis-3-hexenyl i-butyrate
  • cis-3-hexenyl iso butyrate
  • cis-3-hexenyl iso-butyrate
  • (Z)-3-hexenyl isobutyrate
  • C3 hexenyl isobutyrate
  • cis-3-hexenyl isobutyrate
  • cis-3-hexenyl isobutyrate, no antioxidant
  • hexenyl-cis-3-iso-butyrate
  • (Z)-2-methyl propanoic acid 3-hexen-1-yl ester
  • (Z)-2-methylpropanoic acid 3-hexenyl ester
  • propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester
  • propanoic acid, 2-methyl-, (3Z)-3-hexenyl ester
  • propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
  • verdural B extra (IFF)
  • [(Z)-hex-3-enyl] 2-methylpropanoate
  • ENT 33348
  • cis-3-Hexenyl isobutyrate
  • cis-3-Hexenyl iso-butyrate
  • (Z)-3-Hexenyl isobutyrate
  • (3Z)-Hexenyl isobutanoate
  • cis-3-Hexenyl 2-methylpropanoate
  • Verdural
  • Verdural B Extra

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB40213
FooDB:FDB019925
Export Tariff Code:2915.60.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 170.25186157227
Specific gravity @ 25 °C
Pounds per Gallon 7.339 to 7.364
Specific gravity @ 20 °C
Pounds per Gallon 7.323 to 7.406
Refractive Index 1.424 to 1.432 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.182 mmHg @ 25 °C
Vapor Density 5.8
Flash Point TCC Value 66.67 °C TCC
logP (o/w) 3.263 est
Solubility
alcohol Yes
water, 60.2 mg/L @ 25 °C (est) Yes
water No
Stability
acid cleaner Unspecified
alcoholic lotion Unspecified
antiperspirant Unspecified
deo stick Unspecified
detergent perborate Unspecified
fabric softener Unspecified
hard surface cleaner Unspecified
liquid detergent Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Fruity
fruity, green, pear, apple, tropical, mango, tomato leaf, violet leaf, sweet
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity > 8 hour(s) at 100.00 %
Luebke, William tgsc, (2017) At 10.00 % in dipropylene glycol. fruity green pear apple tropical mango tomato leaf violet leaf
Mosciano, Gerard P&F 25, No. 5, 72, (2000) At 1.00 %. Sweet fruity apple and pear, fading to a slight green character
Flavor Type: Fruity
fruity, spicy, apple, pear, green, asparagus, bean green bean, guava, sweet, beany, filbert
Luebke, William tgsc, (2017) Sweet fruity spicy apple pear green asparagus green bean guava
Mosciano, Gerard P&F 25, No. 5, 72, (2000) At 1.00 - 5.00 ppm. Sweet fruity apple and pear with a slight green character and nuances of raw beans and filberts
Can be used for apple, pear, pineapple, strawberry, and other berries. Fresh, green, fruity notes
General comment Green, fruity, apple-like

Occurrences

Potential Uses

Applications
Odor purposes Apple, Floral, Green, Herbal, Lavender, Lemon, Melon, Mint, Orange, Pear, Pineapple, Privet
Flavoring purposes Fruit tropical fruit, Nut
Other purposes Grass, Natural
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 36/39 - Wear suitable clothing 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.
Oral/Parenteral Toxicity:
gavage-rat LD50 [sex: M/F] > 25000 mg/kg
(Moran et al., 1980)

gavage-mouse LD50 [sex: M/F] > 25000 mg/kg
(Moran et al., 1980)

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 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
Recommendation for (Z)-3-hexen-1-yl isobutyrate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 12.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 18.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): ND (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: 19. Update in publication number(s): 20
Click here to view publication 19
average usual ppmaverage maximum ppm
baked goods: 16.00000150.00000
beverages(nonalcoholic): 2.0000020.00000
beverages(alcoholic): 4.000008.00000
breakfast cereal: --
cheese: --
chewing gum: 15.00000150.00000
condiments / relishes: 5.0000050.00000
confectionery froastings: 5.0000050.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 7.0000015.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 5.0000050.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 2.0000020.00000
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 62 (FGE.62) Consideration of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st 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.05 (2005) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06 (2004) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 62 Rev1 (FGE.62 Rev1): Consideration of of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st and 68th meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06Rev1 (2008)
View page or View pdf

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):41519-23-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5352539
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
[(Z)-hex-3-enyl] 2-methylpropanoate
Chemidplus:0041519237
RTECS:UA2470200 for cas# 41519-23-7