(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 (IUPAC)
formula :C10 H18 O2
pherobase floral:view
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
Adds fruity (berry) notes to fragrances.
Flavor:  green
Strawberry, tea, fruit, green, mint flavors.
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
Suggested Uses: Apple, Apricot, Cheese, Dairy Products, Hard Fruits, Herbal Flavours, Peach, Soft Fruits, Strawberry
Inoue :TRANS-2-HEXENYL BUTYRATE
Penta :trans-2-hexenyl butyrate
SAFC Global® :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
odor description:
at 1.00 %.  
Green, ripe fruity with apple and fermented banana notes and a fatty nuance, becoming green grassy on dryout
Mosciano, Gerard P&F 25, No. 5, 72, (2000)
taste description:
at 1.00 - 10.00 ppm.  
Green, oily, fresh fruity with a full mouth feel
Mosciano, Gerard P&F 25, No. 5, 72, (2000)

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 :
Category :flavor and fragrance agents
 
recommendation for (E)-2-hexen-1-yl butyrate fragrance 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
FDA Everything Added to Food in the United States (EAFUS)View
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
(E)-2-hexen-1-yl butyrate
trans-2-hexen-1-yl butyrate
(E)-2-hexenyl butyrate
trans-2-hexenyl butyrate

soluble in :
 alcohol

insoluble in :
 water

potential blenders :    note
 allyl cyclohexyl acetateFL/FR
 allyl heptanoateFL/FR
 allyl propionateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
 amyl valerateFL/FR
isoamyl valerateFL/FR
 dihydroactinidolideFL
 ethyl methyl mercaptopropionateFL/FR
 furfuryl isovalerateFL
(E)-2-hexen-1-olFL/FR
 pineapple hydroxyhexanoateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl isobutyrateFL/FR

potential uses :
 apple
 apricot
 banana
 berry
 cheese
 fruit
 green
 herbal
 melon
 mint
 peach
 pineapple
 strawberry
 tea black tea

natural occurrence in :    note
 chermoya fruit S
 chicken fat  
 cranberry high bush cranberry  
 grape cherimoya grape  
 lovage root S
 mint  
 plum  
 strawberry S
 tea black tea  
data pagewitch hazel leaf oil @ 0.14% S

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