ethyl (Z)-3-hexenoate
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IUPAC name :ethyl (Z)-hex-3-enoate
InChI :InChI=1/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
InChIKey :VTSFIPHRNAESED-WAYWQWQTBV
SMILES :CC\C=C/CC(=O)OCC
cas number :64187-83-3
(EINECS) number :264-724-0
fema number :4112
jecfa number :1626
fl. number :09.939
molar refractivity :40.94 ± 0.3 cm3
parachor :362.3 ± 4.0 cm3
index of refraction :1.432 ± 0.02
surface tension :27.8 ± 3.0 dyne/cm
density :0.901 ± 0.06 g/cm3
polarizability :16.23 ± 0.5 10-24cm3
XlogP : 2.30
molecular weight : 142.1955600 (IUPAC)
formula :C8 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Bedoukian Research :ETHYL CIS-3-HEXENOATE (NATURAL)
≥98.0%, Kosher
Odor:  Sharp, pear, green, apple, tropical, good for rind notes, pineapple
Use for rind or green notes in fruity applications.
Flavor:  green
Use in strawberry or in tropicals such as carambola/star fruit, pineapple, fruit punch, rind notes, kiwi, brandy/cognac or wine.
organoleptics :
odor type :tropical
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green pear apple
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89600 to 0.90200 @ 25.00 °C.
pounds per gallon - calc. : 7.456 to 7.506
refractive index :1.42300 to 1.42900 @ 20.00 °C.
boiling point : 90.00 °C. @ 50.00 mm Hg
boiling point : 169.00 to 170.00 °C. @ 760.00 mm Hg
vapor pressure :1.55000 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 130.00  °F.  TCC  ( 54.44 °C. )
logP (o/w) : 2.59
shelf life : 36.00 month(s) or longer if stored properly.
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 24 - Avoid contact with skin.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for ethyl (Z)-3-hexenoate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
 
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 on the "LIBRARY" link.
publication number : 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
safety references :
EPI System :view
WISER :UN 3272
 
WGK Germany :2
 
 
 
 
ethyl (Z)-hex-3-enoate
(EINECS) number :264-724-0
chemidplus :064187833
EPA Substance Registry Services :64187-83-3
references :
 
ethyl (Z)-hex-3-enoate
fl. number :09.939
jecfa number :1626
NIST Chemistry WebBook :3569243062
pubchem :693242
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl (3Z)-hexenoate
 ethyl (Z)-hex-3-enoate
 ethyl cis-3-hexenoate
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 allyl cyclohexyl acetateFL/FR
 allyl octanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
 apple ketalFL/FR
isobutyl hexanoateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cinnamyl isovalerateFL/FR
 diethyl malonateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-methyl butyrateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 green acetateFR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl acetateFL/FR
 hexyl propionateFL/FR
 methyl 2-methyl butyrateFL/FR
2-methyl butyl isovalerateFL/FR
4-methyl-2-penten-1-alFL
 phenoxyethyl isobutyrateFL/FR
 propyl 2,4-decadienoateFL/FR
 propyl hexanoateFL/FR
potential uses :
 fruity
 green
 tropical
natural occurrence in :    note
data pagemastic leaf oil @ 0.07% S

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