allyl 2-ethyl butyrate
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IUPAC name :prop-2-enyl 2-ethylbutanoate
InChI :InChI=1/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
InChIKey :NBKXNUWCFMZFMM-UHFFFAOYAK
SMILES :CCC(CC)C(=O)OCC=C
cas number :7493-69-8
(EINECS) number :231-332-6
fema number :2029
coe number :281
jecfa number :11
fl. number :09.410
molar refractivity :45.20 ± 0.3 cm3
parachor :401.3 ± 4.0 cm3
index of refraction :1.427 ± 0.02
surface tension :27.0 ± 3.0 dyne/cm
density :0.887 ± 0.06 g/cm3
polarizability :17.92 ± 0.5 10-24cm3
XlogP : 2.50
XlogP3-AA : 2.50
molecular weight : 156.2221400 (IUPAC)
formula :C9 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Inoue :ALLYL 2-ETHYL BUTYRATE
Penta :allyl-2-ethyl butyrate
SAFC Global® :Allyl 2-ethylbutyrate
≥98%
Odor:  oily; ethereal; fruity
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		nut fruit peach-pit cherry-pit ethereal
Luebke, William tgsc, (1987)
odor sample from :Bedoukian Research, Inc.
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88000 @ 25.00 °C.
refractive index :1.42400 @ 15.00 °C.
boiling point : 58.00 to 60.00 °C. @ 6.00 mm Hg
boiling point : 165.00 to 167.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 130.00  °F.  TCC  ( 54.44 °C. )
logP (o/w) : 2.94
safety :
most important hazard(s) :T - Toxic.
  R 10 - Flammable.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 23/24/25 - Toxic by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 40/20/21 - Harmful: possible risks of irreversable effects through inhalation and in contact with skin.
S 02 - Keep out of the reach of children.
S 03/07 - Keep container tightly closed in cool place.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl 2-ethyl butyrate fragrance usage levels up to :
 not for fragrance use.
recommendation for allyl 2-ethyl butyrate flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : Allyl esters )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
prop-2-enyl 2-ethylbutanoate
(EINECS) number :231-332-6
chemidplus :007493698
EPA Substance Registry Services :7493-69-8
dtp/nci :32637
references :
 
prop-2-enyl 2-ethylbutanoate
fl. number :09.410
jecfa number :11
NIST Chemistry WebBook :4082584492
pubchem :197665
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 allyl 2-ethylbutyrate
 allyl-2-ethyl butyrate
 ethyl butanoic acid 2-propenyl ester
 ethyl butyric acid 2-propenyl ester
 ethyl butyric acid allyl ester
 prop-2-enyl 2-ethylbutanoate
2-propen-1-yl 2-ethyl butyrate
2-propen-1-yl 2-ethylbutyrate
2-propenyl 2-ethyl butanoate
2-propenyl 2-ethyl butyrate
2-propenyl 2-ethylbutyrate
Similar Products:    note
(E)-dimethyl octa-2,6-dienyl 2-ethyl butyrate
 ethyl 2-ethyl butyrate
(E)-geranyl 2-ethyl butyrate
(Z)-3-hexen-1-yl 2-ethyl butyrate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde diisoamyl acetalFL/FR
 allyl cyclohexyl valerateFL
para-anisyl propionateFL/FR
 benzaldehyde glycrol acetalFL/FR
 benzyl cinnamateFL/FR
 benzyl methyl etherFL/FR
 benzyl octanoateFL/FR
 bois de rose oilFL/FR
isobutyl acetateFL/FR
 butyl decylenateFL/FR
 cherry oxyacetateFL/FR
 cherry propanolFL/FR
 coconut absoluteFL/FR
 coranolFR
 cubeb oilFL/FR
 cyclohexyl cinnamateFL/FR
delta-decalactoneFL/FR
 decen-1-yl cyclopentanoneFL/FR
delta-decenolactoneFL
 dihydrolinaloolFL/FR
3,6-dimethyl-3-octanolFL/FR
epsilon-dodecalactoneFL/FR
 ethyl 2-phenyl-3-furoateFL/FR
 ethyl benzoyl acetateFL
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 fruity butanateFR
 fruity cyclopentanoneFR
 glyceryl 5-hydroxydecanoateFL/FR
 glyceryl 5-hydroxydodecanoateFL/FR
(E,E)-2,4-heptadien-1-olFL
2-heptenoic acidFL
2-heptyl cyclopentanoneFR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
2-methyl allyl butyrateFL
 methyl furfuracrylateFL
S-(methyl thio) hexanoateFL
3-methyl-2-buten-1-alFL/FR
 octyl phenyl acetateFL/FR
 peach cyclopentanoneFR
 peach pivalateFR
2-pentanoneFL/FR
isopropyl butyrateFL/FR
isopropyl propionateFL/FR
 tetrahydrolinaloolFL/FR
 tolualdehydes (mixed o/m/p)FL/FR
meta-tolyl aldehydeFL/FR
para-tolyl aldehydeFL/FR
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
isovaleraldehydeFL
potential uses :
 cherry
 fruit
 fruit tropical fruit
 peach
natural occurrence in :    note
 not found in nature  

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