ethyl 3-octenoate
 
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IUPAC name :ethyl oct-2-enoate
InChI :InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3
InChIKey :AISZSTYLOVXFII-UHFFFAOYAP
SMILES :CCCCCC=CC(=O)OCC
cas number :1117-65-3
fema number :4361
coe number :10618
jecfa number :1632
fl. number :09.377
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 : 3.70
molecular weight : 170.2487200
formula :C10 H18 O2
 
 
fda reg :unspecified h. number :unspecified
 
organoleptics : 
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
tropical fruity
properties : 
appearence :colorless clear liquid
assay : 95.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88100 - 0.88700 @ 25.00 °C.
pounds per gallon - calc. : 7.331 to 7.381
refractive index :1.43400 - 1.43800 @ 20.00 °C.
boiling point : 65.00 - 70.00 °C. @ 1.00 mm Hg
boiling point : 215.00 - 216.00 °C. @ 760.00 mm Hg
logp : 3.97
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI) :0.35 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3724 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
  
flash point ( Deg. F. ) : 198.00  °F.  TCC  ( 92.22 °C. )
  
recommendation for ethyl 3-octenoate 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).
publication number : 23.
4361 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 0.300001.50000
beverages(alcoholic) : 0.500002.50000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : 0.500002.50000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 1.500007.50000
imitation dairy : --
instant coffee / tea : --
jams / jellies : 0.800004.00000
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : 0.50000-
soups : --
sugar substitutes : --
sweet sauces : --
  
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a)
4361Normal Use Level (mg/kg)Maximum Use Level (mg/kg)
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety links : 
chemidplus :1117-65-3
epa-srs :1117-65-3
  
other : 
 
references : 
jecfa number :1632
fl. number :09.377
pubchem :29290946
  
synonyms :
 ethyl 3-octenoate
 ethyl oct-3-enoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl butyrate
 allyl hexanoate
 allyl octanoate
 allyl propionate
isoamyl 3-methyl thiopropionate
 amyl butyrate
isoamyl isovalerate
isoamyl propionate
 benzyl isobutyrate
 berry pentadienoate
 buchu mercaptan
isobutyl isobutyrate
 butyl valerate
 cassis pentanone
 citronellyl acetate
 cyclohexyl carboxylic acid
 dipropyl trisulfide
 ethyl (E,Z)-2,4-decadienoate
 ethyl 2-octenoate
2-ethyl butyric acid
 ethyl nonanoate
 genet absolute
 geranyl methyl tiglate
 geranyl propionate
 grapefruit menthane
 heptanal dimethyl acetal
(Z)-3-hexen-1-yl phenyl acetate
 hexyl 2-methyl butyrate
 hexyl 2-methyl-3-pentenoate
 hotrienol
2'-hydroxyacetophenone
 jambu oleoresin
 lychee mercaptan acetate
 maltyl isobutyrate
 mango thiol
1-para-menthene-8-thiol
3-mercapto-2-butanone
3-mercaptohexyl acetate
3-mercaptohexyl butyrate
3-mercaptohexyl hexanoate
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl valerate
 methyl nonanoate
S-(methyl thio) hexanoate
 methyl thiomethyl butyrate
 nonyl acetate
beta-ocimene
delta-octalactone
2-octen-4-one
 passiflora acetate
1-penten-3-ol
 phenethyl acetate
1-phenethyl mercaptan
 plum crotonate
isopropyl 2-methyl butyrate
isopropyl formate
 propyl hexanoate
 propyl isobutyrate
 rose butanoate
gamma-terpinene
 terpinyl propionate
 tetrahydrofurfuryl butyrate
 tetrahydrofurfuryl propionate
S-tropical 2-thiobutyrate
 tropical 3-thiobutyrate
 tropical indene
 tropical ionone
 tropical oxathiane
 tropical thiazole
 tropical trithiane
 viridiflorol
(odor and/or flavor) used in :
 fruity
 tropical
natural occurrence in :
not found in nature



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