methyl (Z)-3-hexenoate
methyl cis-3-hexenoate
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 13894-62-7Picture of molecule3D/inchi
FDA UNII: 3737693N1Q
Nikkaji Web: J126.492C
XlogP3-AA: 1.50 (est)
Molecular Weight: 128.17104000
Formula: C7 H12 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
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Perfumer and Flavorist: Search
Google Patents: Search
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Pubchem Patents: Search
JECFA Food Flavoring: 1624  methyl (Z)-3-hexenoate
FLAVIS Number: 09.937 (Old)
DG SANTE Food Flavourings: 09.937  methyl (3Z)-hexenoate
FEMA Number: 4164  methyl cis-3-hexenoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):13894-62-7 ; METHYL CIS-3-HEXENOATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.91400 to 0.92400 @  25.00 °C.
Pounds per Gallon - (est).: 7.605 to  7.689
Refractive Index: 1.42200 to 1.43000 @  20.00 °C.
Boiling Point: 145.00 to  146.00 °C. @ 760.00 mm Hg
Boiling Point: 85.00 °C. @ 80.00 mm Hg
Vapor Pressure: 4.782000 mmHg @ 25.00 °C. (est)
Flash Point: 139.00 °F. TCC ( 59.44 °C. )
logP (o/w): 2.059 (est)
Soluble in:
 alcohol
 water, slightly
 water, 1439 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: fruity
 
 fruity  
Odor Description:
fruity floral
 
 
Flavor Type: fruity
 
 fruity  
Taste Description:
fruity
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
3-Hexenoic acid, methylester, (3Z)-
Parchem
methyl (Z)-3-hexenoate
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Safety Information:
 
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
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for methyl (Z)-3-hexenoate usage levels up to:
  0.6000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 120.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 800 (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: 22
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: 5.0000020.00000
beverages(nonalcoholic): 2.0000010.00000
beverages(alcoholic): 5.0000020.00000
breakfast cereal: 2.0000010.00000
cheese: --
chewing gum: 5.0000025.00000
condiments / relishes: 2.0000020.00000
confectionery froastings: 5.0000025.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 5.0000020.00000
fruit ices: 5.0000020.00000
gelatins / puddings: 5.0000020.00000
granulated sugar: --
gravies: --
hard candy: 10.0000040.00000
imitation dairy: 2.0000010.00000
instant coffee / tea: 2.0000010.00000
jams / jellies: 5.0000025.00000
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 1.0000010.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 25.00000100.00000
snack foods: --
soft candy: 10.0000040.00000
soups: --
sugar substitutes: --
sweet sauces: 2.0000010.00000
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.020000.40000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.020000.40000
Edible ices, including sherbet and sorbet (03.0): 0.200004.00000
Processed fruit (04.1): 0.020000.40000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.020000.40000
Confectionery (05.0): 2.0000040.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.400008.00000
Bakery wares (07.0): 0.200004.00000
Meat and meat products, including poultry and game (08.0): 0.020000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.020000.40000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.020000.40000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000040.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 2.0000040.00000
Ready-to-eat savouries (15.0): 0.020000.40000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.020000.40000
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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 6, Revision 1 (FGE.06Rev1) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 06, Revision 2 (FGE.06Rev2): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 06, Revision 3 (FGE.06Rev3): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 06, Revision 4 (FGE.06Rev4): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids and esters from chemical groups 1, 3 and 4
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 5362819
National Institute of Allergy and Infectious Diseases: Data
 methyl (Z)-hex-3-enoate
Chemidplus: 0013894627
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References:
 methyl (Z)-hex-3-enoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 5362819
Pubchem (sid): 135319431
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (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): HMDB31504
FooDB: FDB017567
Typical G.C.
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL/FR
balsamic
 benzyl cinnamateFL/FR
 cinnamyl formateFL/FR
citrus
2-heptanolFL/FR
fatty
 butyl undecylenateFL/FR
4-ethyl octanoic acidFL/FR
fermented
 methyl decanoateFL/FR
floral
 acetal 318FR
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
 benzyl acetateFL/FR
 benzyl acetoacetateFL/FR
 benzyl formateFL/FR
 citronellyl butyrateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl propionateFL/FR
(E)-citronellyl tiglateFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 geraniolFL/FR
 menthadienyl formateFR
 methoxymelonalFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
3-nonanon-1-yl acetateFL/FR
 orris rhizome concrete butter (iris pallida)FL/FR
 petitgrain lemon oilFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
4-phenyl-3-buten-2-olFL/FR
isopropyl benzoateFL/FR
 rose undeceneFR
 star fruit oil cubaFL/FR
 terpinyl valerateFL/FR
 tetrahydroionyl acetateFR
fruity
 benzaldehyde / methyl anthranilate schiff's baseFR
 berry hexanoateFR
isobutyl anthranilateFL/FR
isobutyl furyl propionateFL/FR
 citronellyl isobutyrateFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
(E)-beta-damasconeFL/FR
 eriocephalus punctulatus flower oilFR
 ethyl levulinateFL/FR
 heptyl isobutyrateFL/FR
3-mercaptohexyl acetateFL/FR
 methyl isobutyrateFL/FR
(E)-7-methyl-3-octen-2-oneFL/FR
 rhubarb pyranFR
4-(para-tolyl)-2-butanoneFL/FR
 tropical iononeFL/FR
green
isoamyl 3-(2-furan) propionateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
herbal
 chamomile isobutyrateFR
 chamomile propionateFR
 chamomile valerateFR
 clary propyl acetateFR
 methyl cyclogeranate (Firmenich)FR
powdery
alpha-methyl iononeFL/FR
spicy
para-anisyl formateFL/FR
woody
2-decalinyl acetateFR
 
For Flavor
 
No flavor group found for these
1-acetyl cyclohexyl acetateFL
isoamyl angelateFL/FR
 amyl angelateFL
2-butyl thiopheneFL
2,4-difurfuryl furanFL
S-(2,5-dimethyl-3-furyl) ethane thioateFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
isopropyl benzoateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
 benzyl acetoacetateFL/FR
isobutyl furyl propionateFL/FR
beta-damasconeFL/FR
berry
 heptyl isobutyrateFL/FR
burnt
 ethyl 2-furoateFL
citrus
 petitgrain lemon oilFL/FR
ethereal
 methyl isobutyrateFL/FR
fatty
4-ethyl octanoic acidFL/FR
 methyl decanoateFL/FR
(E)-7-methyl-3-octen-2-oneFL/FR
floral
 citronellyl hexanoateFL/FR
 citronellyl propionateFL/FR
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 geraniolFL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 orris rhizome concrete butter (iris pallida)FL/FR
 tropical iononeFL/FR
fruity
 benzyl acetateFL/FR
 benzyl formateFL/FR
isobutyl anthranilateFL/FR
 citronellyl butyrateFL/FR
 citronellyl isobutyrateFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
 ethyl levulinateFL/FR
2-heptanolFL/FR
2-hexyl-4-acetoxytetrahydrofuranFL
 methoxymelonalFL/FR
 methyl 4-phenyl butyrateFL
alpha-methyl iononeFL/FR
3-nonanon-1-yl acetateFL/FR
 phenethyl isovalerateFL/FR
2-phenyl-4-pentenalFL
 star fruit oil cubaFL/FR
 terpinyl valerateFL/FR
4-(para-tolyl)-2-butanoneFL/FR
green
(E)-citronellyl tiglateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
honey
 phenethyl isobutyrateFL/FR
spicy
para-anisyl formateFL/FR
 benzyl cinnamateFL/FR
 cinnamyl formateFL/FR
tropical
alpha-amyl cinnamaldehydeFL/FR
3-mercaptohexyl acetateFL/FR
waxy
 butyl undecylenateFL/FR
4-phenyl-3-buten-2-olFL/FR
woody
 methyl ionyl acetateFL/FR
 
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Potential Uses:
 hibiscusFR
 passion blossomFR
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Occurrence (nature, food, other): note
 champaca concrete @ trace%
Data  GC  Search Trop  Picture
 guava fruit - up to 0.25 mg/kg
Search Trop  Picture
 lulo fruit
Search Trop  Picture
 pineapple fruit
Search Trop  Picture
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Synonyms:
(Z)-3-hexenoic acid methyl ester
3-hexenoic acid, methyl ester, (3Z)-
3-hexenoic acid, methyl ester, (Z)-
 methyl (3Z)-hex-3-enoate
 methyl (3Z)-hexenoate
 methyl (Z)-hex-3-enoate
 methyl cis-3-hexenoate
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Articles:
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