(E)-2-hexen-1-yl butyrate
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IUPAC name :[(E)-hex-2-enyl] butanoate
InChI :InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKey :PCGACKLJNBBQGM-VOTSOKGWBM
SMILES :CCC\C=C\COC(=O)CCC
cas number :53398-83-7
(EINECS) number :258-515-3
fema number :3926
coe number :9396
jecfa number :1375
fl. number :09.396
molar refractivity :50.21 ± 0.3 cm3
parachor :441.9 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :0.892 ± 0.06 g/cm3
polarizability :19.90 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 170.2487200
formula :C10 H18 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Bedoukian Research :trans-2-HEXENYL BUTYRATE
≥94.0%, Kosher
Odor:  Green, fruity, sweet
Citrus and Allied Essences :trans-2-hexenyl butyrate
Fontarome :T2-HEXENYL BUTYRATE
Odor:  Green, fruity, leafy odor brings green effect in herbal note
Frutarom :trans-2-HEXENYL BUTYRATE
≥97.00% (sum of isomers), NI, Kosher
Odor:  Apple, Fruity, Green, Ripe
Inoue :TRANS-2-HEXENYL BUTYRATE
Penta :trans-2-hexenyl butyrate
Sigma-Aldrich-SAFC :trans-2-Hexenyl butyrate
Kosher
Odor:  apple; cheese; green; meaty
organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  		green orchid fruity apple grassy banana
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87800 to 0.88800 @ 25.00 °C.
pounds per gallon - calc. : 7.306 to 7.389
refractive index :1.42800 to 1.43500 @ 20.00 °C.
boiling point : 191.00 to 193.00 °C. @ 760.00 mm Hg
vapor pressure :0.15600 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 162.00  °F.  TCC  ( 72.22 °C. )
logP (o/w) : 3.64
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
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 :
 
recommendation for (E)-2-hexen-1-yl butyrate usage levels up to :
  5.0000 % 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 : 7.2000040.00000
beverages(nonalcoholic) : 5.0000010.00000
beverages(alcoholic) : 5.0000010.00000
breakfast cereal : --
cheese : --
chewing gum : 20.0000050.00000
condiments / relishes : --
confectionery froastings : 10.0000020.00000
egg products : --
fats / oils : --
fish products : --
frozen dairy : 5.0000020.00000
fruit ices : --
gelatins / puddings : 5.0000020.00000
granulated sugar : --
gravies : --
hard candy : 10.0000020.00000
imitation dairy : 5.000005.00000
instant coffee / tea : --
jams / jellies : 0.500001.00000
meat products : --
milk products : 5.0000020.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 10.0000020.00000
soups : --
sugar substitutes : --
sweet sauces : 0.500001.00000
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 [(E)-hex-2-enyl] butanoate
(EINECS) number :258-515-3
chemidplus :053398837
EPA Substance Registry Services :53398-83-7
references :
 [(E)-hex-2-enyl] butanoate
fl. number :09.396
jecfa number :1375
NIST Chemistry WebBook :325080059
pubchem :681899
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 butanoic acid (2E)-2-hexen-1-yl ester
(E)-butanoic acid 2-hexen-1-yl ester
(E)-hex-2-enyl butanoate
(E)-hex-2-enyl butyrate
[(E)-hex-2-enyl] butanoate
(E)-2-hexen-1-yl butanoate
trans-2-hexen-1-yl butanoate
trans-2-hexen-1-yl butyrate
(E)-2-hexenyl butyrate
trans-2-hexenyl butyrate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl cyclohexyl acetate
 allyl heptanoate
 allyl propionate
isoamyl isovalerate
isoamyl propionate
 amyl valerate
isoamyl valerate
 dihydroactinidolide
 ethyl methyl mercaptopropionate
 furfuryl isovalerate
(E)-2-hexen-1-ol
 pineapple hydroxyhexanoate
isopropyl butyrate
 propyl heptanoate
 propyl isobutyrate
(odor and/or flavor) used in :
 apple
 apricot
 banana
 berry
 cheese
 fruit
 green
 herbal
 melon
 mint
 peach
 pineapple
 strawberry
 tea black tea
natural occurrence in :
chermoya fruit
chicken fat
cranberry high bush cranberry
grape cherimoya grape
lovage root
mint
plum
strawberry
tea black tea
data pagewitch hazel leaf oil @ 0.14%



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