(Z)-3-hexen-1-yl valerate
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IUPAC name :[(Z)-hex-3-enyl] pentanoate
InChI :InChI=1/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKey :XPFTVTFOOTVHIA-FNORWQNLBR
SMILES :O=C(CCCC)OCC\C=C\CC
cas number :35852-46-1
% from :97.50% to 99.90%
(EINECS) number :252-761-5
fema number :3936
coe number :10686
jecfa number :1278
fl. number :09.571
molar refractivity :54.84 ± 0.3 cm3
parachor :481.7 ± 4.0 cm3
index of refraction :1.442 ± 0.02
surface tension :29.2 ± 3.0 dyne/cm
density :0.889 ± 0.06 g/cm3
polarizability :21.74 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 184.2753000
formula :C11 H20 O2
NMR Predictor :Predict
 
 
IUPAC name :[(E)-hex-3-enyl] pentanoate
InChI :InChI=1/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKey :XPFTVTFOOTVHIA-FNORWQNLBR
SMILES :CCCCC(=O)OCCC=CCC
cas number :56922-81-7
% from :0.10% to 2.50%
(EINECS) number :260-443-2
molar refractivity :54.84 ± 0.3 cm3
parachor :481.7 ± 4.0 cm3
index of refraction :1.442 ± 0.02
surface tension :29.2 ± 3.0 dyne/cm
density :0.889 ± 0.06 g/cm3
polarizability :21.74 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 184.2753000
formula :C11 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Bedoukian Research :cis-3-HEXENYL VALERATE
≥97.5% (cis), Kosher
Odor:  Green, fruity, buttery character.
Cargill - Alfrebro :cis-3-HEXENYL VALERATE
natural, Kosher
Frutarom :cis-3-HEXENYL VALERATE
≥98.00% (sum of isomers), NI, Kosher
Odor:  Apple, Fruity, Green, Pear
Grau Aromatics :HEXENYL-cis-3-VALERATE
NI, Kosher
Inoue :CIS-3-HEXENYL VALERATE
Penta :cis-3-hexenyl valerate
organoleptics :
odor type :green
odor strength :medium
odor description :¹
at 100.00 %.  		green fruity apple pear kiwi unripe banana tropical
odor sample from :Bedoukian Research, Inc.
substantivity :4 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 :0.87900 to 0.88500 @ 25.00 °C.
pounds per gallon - calc. : 7.314 to 7.364
refractive index :1.43200 to 1.43800 @ 20.00 °C.
boiling point : 108.00 to 109.00 °C. @ 20.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.00700 mm/Hg @ 25.00 °C.
vapor density :6.3 ( Air = 1 )
flash point : 192.00  °F.  TCC  ( 88.89 °C. )
logP (o/w) : 4.01
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.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1978d)

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

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :6.10 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :9.00 (μg/capita/day)
 
recommendation for (Z)-3-hexen-1-yl valerate usage levels up to :
  10.0000 % 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 : 19. Update in publication number(s) : 20
 average usual ppmaverage maximum ppm
baked goods : 15.0000030.00000
beverages(nonalcoholic) : 0.500003.00000
beverages(alcoholic) : 4.000008.00000
breakfast cereal : --
cheese : --
chewing gum : 5.0000030.00000
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 7.0000015.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 3.0000018.00000
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 0.500003.00000
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...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 [(Z)-hex-3-enyl] pentanoate
(EINECS) number :252-761-5
chemidplus :035852461
EPA Substance Registry Services :35852-46-1
 
 
 [(E)-hex-3-enyl] pentanoate
(EINECS) number :260-443-2
chemidplus :056922817
EPA Substance Registry Services :56922-81-7
references :
 [(Z)-hex-3-enyl] pentanoate
fl. number :09.571
jecfa number :1278
NIST Chemistry WebBook :2433808522
pubchem :695546
 [(E)-hex-3-enyl] pentanoate
NIST Chemistry WebBook :469434351
pubchem :669467
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (2009)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(Z)-hex-3-enyl valerate
cis-hex-3-enyl valerate
[(Z)-hex-3-enyl] pentanoate
(Z)-3-hexen-1-yl pentanoate
cis-3-hexen-1-yl pentanoate
cis-3-hexen-1-yl valerate
(Z)-3-hexenyl valerate
cis-3-hexenyl valerate
(Z)-pentanoic acid 3-hexen-1-yl ester
(Z)-valeric acid 3-hexen-1-yl ester
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 allyl amyl glycolate
 allyl butyrate
 allyl isovalerate
 allyl salicylate
 allyl tiglate
 amyl 2-methyl butyrate
 amyl acetate
isoamyl acetate
isoamyl benzoate
 amyl butyrate
isoamyl butyrate
alpha-amyl cinnamaldehyde diethyl acetal
 amyl heptanoate
 amyl hexanoate
isoamyl hexanoate
 amyl isobutyrate
 amyl isovalerate
isoamyl isovalerate
isoamyl octanoate
isoamyl propionate
isoamyl valerate
 apple ketal
 benzyl isovalerate
 benzyl propionate
 berry pentadienoate
 boronia absolute
 buchu mercaptan
 butyl 2-methyl butyrate
 butyl acetate
 butyl heptanoate
 butyl isobutyrate
 butyl isovalerate
isobutyl isovalerate
isobutyl propionate
 cherry pentenoate
 citronellyl propionate
 cognac heptanone
para-cresyl isobutyrate
beta-cyclocitral
 cyclohexyl butyrate
 cyclohexyl formate
 cyclohexyl isovalerate
 cyclohexyl propionate
2-cyclopentyl cyclopentanone
alpha-damascone
gamma-damascone
alpha-decalactone
3-decen-2-one
9-decenoic acid
 diethyl 1-malate
 diethyl maleate
 diethyl malonate
 dimethyl succinate
6,8-dimethyl-2-nonanol
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-hexenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl (E)-4-octenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
2-ethyl butyl acetate
 ethyl decanoate
 ethyl isovalerate
 ethyl methyl-para-tolyl glycidate
 ethyl valerate
2-ethyl-4-butanol
 fir carboxylate
 fruity ketal
 furfuryl acetate
 furfuryl propionate
(E)-geranyl acetone
 geranyl isovalerate
 geranyl methyl ethyl acetate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal cyclic ethylene acetal
2-heptanol
 heptyl 2-methyl butyrate
 heptyl isobutyrate
 hexanal propylene glycol acetal
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl butyrate
 linalyl hexanoate
 marigold oil mexico
 marine formate
 melon octenoate
 melon valerate
3-mercaptohexyl acetate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-hexenoate
 methyl 2-undecynoate
 methyl 4-methyl valerate
 methyl 4-pentenoate
 methyl butyrate
 methyl citronellate
(E)-methyl geranate
 methyl heptanoate
 methyl isovalerate
 methyl nonanoate
 methyl R-3-acetoxyhexanoate
2-methyl valeraldehyde
 methyl valerate
3-methyl valeric acid
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
3-methyl-3-pentanol
 musk propanoate
 nerolidyl isobutyrate
(E,Z)-3,6-nonadien-1-yl acetate
3,6-nonadien-1-yl acetate
 nonyl isovalerate
(E,E)-3,5-octadien-2-one
 octen-1-yl cyclopentanone
(Z)-3-octen-1-yl propionate
 octyl 2-methyl butyrate
 papaya isobutyrate
(E)-2-penten-1-al
2-pentyl furan
 phenoxyethyl isobutyrate
4-phenyl-2-butyl acetate
 pineapple pentenoate
 prenol
 prenyl acetate
 prenyl hexanoate
isopropyl 2-methyl butyrate
isopropyl acetate
 propyl isovalerate
isopropyl isovalerate
isopropyl octanoate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 sorbyl isobutyrate
 tagete oil india
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
(E)-2-tridecen-1-yl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 woody acetate
(odor and/or flavor) used in :
 apple
 banana
 butter
 fruit
 grape
 green
 kiwi
 lychee soapberry
 mango
 melon
 pear
 tea black tea
natural occurrence in :
mango
melon
origanum
pepper tabasco pepper
tea black tea



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