(Z)-3-hexen-1-yl hexanoate
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Notes :
Cis-3-hexen-1-yl acetate modifier.
 
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IUPAC name :[(Z)-hex-3-enyl] hexanoate
InChI :InChI=1/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
InChIKey :RGACQXBDYBCJCY-ALCCZGGFBZ
SMILES :CCCCCC(=O)OCC\C=C/CC
cas number :31501-11-8
% from :98.00% to 99.90%
(EINECS) number :250-662-0
beilstein number :2326469
fema number :3403
coe number :11779
jecfa number :165
fl. number :09.271
molar refractivity :59.47 ± 0.3 cm3
parachor :521.5 ± 4.0 cm3
index of refraction :1.444 ± 0.02
surface tension :29.5 ± 3.0 dyne/cm
density :0.886 ± 0.06 g/cm3
polarizability :23.57 ± 0.5 10-24cm3
XlogP : 4.20
molecular weight : 198.3018800 (IUPAC)
formula :C12 H22 O2
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :[(E)-hex-3-enyl] hexanoate
InChI :InChI=1/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+
InChIKey :RGACQXBDYBCJCY-FNORWQNLBT
SMILES :CCCCCC(=O)OCC\C=C\CC
cas number :56922-82-8
% from :0.10% to 2.00%
(EINECS) number :260-444-8
fl. number :09.855
molar refractivity :59.47 ± 0.3 cm3
parachor :521.5 ± 4.0 cm3
index of refraction :1.444 ± 0.02
surface tension :29.5 ± 3.0 dyne/cm
density :0.886 ± 0.06 g/cm3
polarizability :23.57 ± 0.5 10-24cm3
XlogP : 4.20
molecular weight : 198.3018800 (IUPAC)
formula :C12 H22 O2
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :unspecified
Suppliers :
Advanced Biotech :cis-3-hexenyl caproate
98% min. natural
Odor:  Fruity, Green
Apple :cis-3-Hexenyl hexanoate
Bedoukian Research :cis-3-HEXENYL CAPROATE (HEXANOATE)
≥98.0% (cis), Kosher
Odor:  Fruity, green pear-like odor with vegetable notes
Can be used to modify cis-3-hexenyl acetate or as part of fruity-green topnote complexes.
Flavor:  green fruity
To enhance pulpiness particularly in pineapple, melon, apple and tropical flavors.
Berje :cis-3-Hexenyl Hexanoate
Cargill :cis-3-HEXENYL CAPROATE
natural, Kosher
Odor:  Diffusive, Green, Fruity, Pear
Fleurchem :cis-3-hexenyl caproate
natural
Fontarome :C3-HEXENYL HEXANOATE (CAPROATE)
Odor:  Powerful, diffusive fruity, green odor: reminiscent of pear
Frutarom :cis-3-HEXENYL HEXANOATE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Fruity, Green, Pear, Sweet, Waxy
Suggested Uses: Apple, Citrus Fruits, Hard Fruits, Mango, Orange, Soft Fruits, Strawberry, Tropical Fruits
Grau Aromatics :HEXENYL-cis-3-CAPROATE (HEXENYL-cis-3-HEXANOATE)
NI, Kosher
Mooreganics :Cis-3-Hexenyl Caproate
Natural (Organic Compliant)
Odor:  Fruity, green pear like
Penta :cis-3-hexenyl hexanoate
Robertet :Hexenyl cis-3 hexanoate (caproate)
naturel
SAFC Global® :cis-3-Hexenyl hexanoate
≥98%, Kosher, FG
Odor:  apple; green; vegetable
Vigon :Hexenyl cis-3 Caproate
Natural
organoleptics :
odor type :green
odor strength :medium
odor description:
at 100.00 %.  		fruity green waxy pear winey tropical grassy pineapple
Luebke, William tgsc, (2009)
odor sample from :Bedoukian Research, Inc.
odor description:
at 2.00 %.  		Fruity, waxy, green, fatty, tropical and pulpy with a winey, balsamic nuance
Mosciano, Gerard P&F 22, No. 6, 41, (1997)
taste description:
at 5.00 ppm.  		Green, fruity, fatty, tropical and pulpy with citrus and green nuances
Mosciano, Gerard P&F 22, No. 6, 41, (1997)
substantivity :8 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.87500 to 0.88300 @ 25.00 °C.
pounds per gallon - calc. : 7.281 to 7.347
refractive index :1.43300 to 1.43900 @ 20.00 °C.
boiling point : 115.00 °C. @ 15.00 mm Hg
boiling point : 222.00 to 224.00 °C. @ 760.00 mm Hg
vapor pressure :0.02000 mm/Hg @ 20.00 °C.
vapor density :6.8 ( Air = 1 )
flash point : 220.00  °F.  TCC  ( 104.44 °C. )
logP (o/w) : 4.54
shelf life : 18.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1978b)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.21 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3724 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
 
recommendation for (Z)-3-hexen-1-yl hexanoate fragrance usage levels up to :
  12.0000 % in the fragrance concentrate.
recommendation for (Z)-3-hexen-1-yl hexanoate flavor usage levels up to :
  5.0000 ppm in the flavor.
 
 
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) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
[(Z)-hex-3-enyl] hexanoate
(EINECS) number :250-662-0
RTECS :MO8380000 for cas# 31501-11-8
chemidplus :031501118
EPA Substance Registry Services :31501-11-8
 
 
 
[(E)-hex-3-enyl] hexanoate
(EINECS) number :260-444-8
chemidplus :056922828
EPA Substance Registry Services :56922-82-8
references :
 
[(Z)-hex-3-enyl] hexanoate
fl. number :09.271
jecfa number :165
NIST Chemistry WebBook :2510034712
pubchem :198292
Flavornet :31501-11-8
 
[(E)-hex-3-enyl] hexanoate
fl. number :09.855
NIST Chemistry WebBook :325372997
pubchem :669468
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
(Z)-hex-3-enyl hexanoate
[(Z)-hex-3-enyl] hexanoate
(Z)-hexanoic acid 3-hexen-1-yl ester
cis-hexanoic acid 3-hexen-1-yl ester
(Z)-3-hexen-1-yl caproate
cis-3-hexen-1-yl caproate
(Z)-3-hexen-1-yl hexanoate
cis-3-hexen-1-yl hexanoate
cis-3-hexen-1-yl hexoate
(Z)-3-hexenyl caproate
cis-3-hexenyl caproate
(Z)-3-hexenyl hexanoate
cis-3-hexenyl hexanoate
Similar Products:    note
 allyl hexanoate
 allyl thiohexanoate
 amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
 benzyl hexanoate
 butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
 cinnamyl hexanoate
 citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
 cyclohexyl hexanoate
 decyl hexanoate
 dimethyl benzyl carbinyl hexanoate
 ethyl 2-acetyl hexanoate
 ethyl hexanoate
 furfuryl hexanoate
 geranyl hexanoate
 heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
 hexyl hexanoate
 linalyl hexanoate
 menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
 methyl hexanoate
 methyl thiohexanoate
 neryl hexanoate
 octyl hexanoate
(Z)-2-penten-1-yl hexanoate
 phenethyl hexanoate
3-phenyl propyl hexanoate
 prenyl hexanoate
 propyl hexanoate
isopropyl hexanoate
 sulfuryl hexanoate
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 acetyl butyrylFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cyclohexyl hexanoateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl tiglateFL
isoamyl acetoacetateFL/FR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 benzaldehyde dimethyl acetalFL/FR
 benzyl octanoateFL/FR
 berry pentadienoateFL/FR
 butyl 2-methyl butyrateFL/FR
isobutyl acetoacetateFL/FR
 butyl angelateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 butyl undecylenateFL/FR
isobutyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 clary sage concreteFL/FR
 coconut absoluteFL/FR
 cognac heptanoneFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
2,4-decadien-1-alFL
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 decyl propionateFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl malonateFL/FR
 diethyl sebacateFL/FR
 dihydroxyacetophenoneFL
 dimethyl anthranilateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 dodecanalFL/FR
 dodecanal dimethyl acetalFL/FR
 epoxy-2-decenalFL
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 fresh carbaldehydeFR
 furfuryl hexanoateFL
 furfuryl propionateFL
 geranyl acetoacetateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-alFL/FR
(E,E)-2,4-heptadien-1-olFL
 heptanalFL/FR
 heptanal cyclic ethylene acetalFR
 heptanal cyclic propylene acetalFL/FR
2-heptanolFL/FR
3-heptanoneFL/FR
(Z)-4-hepten-1-alFL/FR
2-hepten-1-alFL/FR
(E)-2-hepten-1-yl acetateFL/FR
2-heptyl furanFL
 heptyl isobutyrateFL/FR
 hexanalFL/FR
 hexanal butane-2,3-diol acetalFL
 hexanal octane-1,3-diol acetalFL
 hexanal propylene glycol acetalFL/FR
2-hexanolFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
alpha-hexyl cinnamaldehyde dimethyl acetal 
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 mango thiolFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
 methyl decanoateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
2-methyl-1-butanolFL/FR
3-methyl-2-cyclopenten-1-oneFL
3-(5-methyl-2-furyl) butanalFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,Z)-2,6-nonadien-1-alFL/FR
2,4-nonadien-1-alFL
(E,Z)-3,6-nonadien-1-olFL/FR
2,4-nonadien-1-olFL/FR
(E)-2-nonen-1-alFL/FR
 nonyl acetateFL/FR
beta-ocimeneFL/FR
(E,E)-2,4-octadien-1-alFL
(E,E)-3,5-octadien-2-oneFL
(E)-2-octen-1-alFL/FR
2-octen-1-alFL/FR
(Z)-3-octen-1-olFL/FR
(E)-2-octen-1-yl acetateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl heptanoateFL/FR
 papaya isobutyrateFL/FR
2-pentanoneFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 petal pyranoneFL/FR
 phenethyl senecioateFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 rose butanoateFL/FR
 sorbyl butyrateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
gamma-undecalactoneFL/FR
 undecanalFL/FR
 valeraldehyde diethyl acetalFL
isovaleraldehyde diethyl acetalFL/FR
 violet dienyneFR
 woody acetateFR
potential uses :
 apple
 berry
 cornmint
 fruit tropical fruit
 green
 herbal
 mango
 melon watermelon muskmelon cantaloupe
 nectarine
 orange
 passion fruit
 pear
 pepper tabasco pepper
 pineapple
 quince
 rose
 strawberry
natural occurrence in :    note
 capsicum S
 cornmint oil S
data pageguava leaf oil cuba @ trace% S
 mint  
 nectarine  
 orange peel S
 passiflora edulis S
 passion fruit S
 pea green pea  
 pepper tabasco pepper  
 quince S
 strawberry S
 tea  
data pagewitch hazel leaf oil @ 0.23% S

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