(E)-2-hexen-1-yl isovalerate
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IUPAC name :[(E)-hex-2-enyl] 3-methylbutanoate
InChI :InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKey :SAVRWHQEMHIAEB-VOTSOKGWBR
SMILES :CCC\C=C\COC(=O)CC(C)C
cas number :68698-59-9
(EINECS) number :272-088-0
fema number :3930
jecfa number :1377
molar refractivity :54.80 ± 0.3 cm3
parachor :479.1 ± 4.0 cm3
index of refraction :1.440 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.887 ± 0.06 g/cm3
polarizability :21.72 ± 0.5 10-24cm3
XlogP : 3.70
molecular weight : 184.2753000 (IUPAC)
formula :C11 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Penta :trans-2-hexenyl isovalerate
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green waxy apple pear banana grape
odor description:
at 1.00 %.  		Green, fresh waxy apple, pear and banana-like with nuances of viney fusel grape and vegetables
Mosciano, Gerard P&F 25, No. 5, 72, (2000)
taste description:
at 1.00 - 5.00 ppm.  		Green apple, fruity with an oily waxy nuance and a lingering fruity aftertaste
Mosciano, Gerard P&F 25, No. 5, 72, (2000)
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87000 to 0.89000 @ 25.00 °C.
pounds per gallon - calc. : 7.239 to 7.406
refractive index :1.42000 to 1.44000 @ 20.00 °C.
boiling point : 105.00 °C. @ 20.00 mm Hg
flash point : 180.00  °F.  TCC  ( 82.22 °C. )
logP (o/w) : 3.99
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

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

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for (E)-2-hexen-1-yl isovalerate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for (E)-2-hexen-1-yl isovalerate flavor usage levels up to :
  5.0000 ppm in the flavor.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
[(E)-hex-2-enyl] 3-methylbutanoate
(EINECS) number :272-088-0
chemidplus :068698599
EPA Substance Registry Services :68698-59-9
references :
 
[(E)-hex-2-enyl] 3-methylbutanoate
jecfa number :1377
NIST Chemistry WebBook :302200546
pubchem :688800
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
(E)-hex-2-enyl 3-methyl butanoate
[(E)-hex-2-enyl] 3-methylbutanoate
(E)-2-hexen-1-yl 3-methyl butanoate
(E)-2-hexen-1-yl isopentanoate
trans-2-hexen-1-yl isovalerate
(E)-2-hexen-1-yl isovalerate
(E)-2-hexen-1-yl-3-methyl butanoate
(E)-2-hexenyl isovalerate
trans-2-hexenyl isovalerate
3-methyl butanoic acid (2E)-2-hexen-1-yl ester
(E)-3-methyl butanoic acid 2-hexen-1-yl ester
Similar Products:    note
 allyl valerate
 allyl isovalerate
 amyl valerate
 amyl isovalerate
isoamyl valerate
isoamyl isovalerate
para-anisyl isovalerate
para-anisyl valerate
 benzyl valerate
 benzyl isovalerate
 bornyl valerate
 bornyl isovalerate
(-)-bornyl isovalerate
isobornyl isovalerate
S-sec-butyl thioisovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
 carvyl isovalerate
 cinnamyl valerate
 cinnamyl isovalerate
 citronellyl valerate
 citronellyl isovalerate
para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl cyclohexyl acetateFL/FR
 allyl octanoateFL/FR
isoamyl benzoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
 apple ketalFL/FR
isobutyl hexanoateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cinnamyl isovalerateFL/FR
 cyclohexyl propionateFL/FR
 decanal diethyl acetalFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (Z)-3-hexenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl hexanoateFL/FR
 furfuryl propionateFL
1-furfuryl pyrroleFL/FR
 geranyl acetateFL/FR
 grape butyrateFL/FR
 green acetateFR
(Z)-3-hepten-1-yl acetateFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 heptyl formateFL/FR
(E)-2-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl formateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hydroxycitronellalFL/FR
 hydroxycitronellal dimethyl acetalFL/FR
 jasmin cyclopentanolFR
 lily pentanalFR
 marigold pot absoluteFL/FR
 melon nonenoateFL/FR
 methyl (E)-2-hexenoateFL
 methyl 2-methyl butyrateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
2-methyl butyl isovalerateFL/FR
 methyl butyl phenyl acetateFL/FR
(E)-methyl geranateFL/FR
2-methyl heptanoic acidFL/FR
 methyl octanoateFL/FR
2-methyl undecanal dimethyl acetalFR
4-methyl-2-penten-1-alFL
 neryl butyrateFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
2-nonanolFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
 octanolFL/FR
(E)-2-octen-1-alFL/FR
 phenethyl hexanoateFL/FR
 phenethyl octanoateFL/FR
 phenoxyethyl isobutyrateFL/FR
 phenyl acetaldehyde ethylene glycol acetalFR
 propyl 2,4-decadienoateFL/FR
 propyl hexanoateFL/FR
 tagete oil indiaFL/FR
(E)-2-tetradecen-1-alFL/FR
potential uses :
 apple
 banana
 berry
 blueberry
 butter
 fruit
 grape
 guava
 kiwi
 pear
 plum
 strawberry
 tropical
 wine
natural occurrence in :    note
 lettuce lamb's  
 mint oils  
 pepper tabasco pepper  

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