(E,E)-3,5-octadien-2-one
 
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IUPAC name :(3E,6E)-octa-3,6-dien-2-one
InChI :InChI=1/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
InChIKey :GUUFTBQLGJOXEM-FZWLCVONBV
SMILES :C\C=C\C\C=C\C(=O)C
cas number :30086-02-3
fema number :4008
coe number :2148
jecfa number :1139
fl. number :07.247
molar refractivity :39.25 ± 0.3 cm3
parachor :329.9 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.856 ± 0.06 g/cm3
polarizability :15.56 ± 0.5 10-24cm3
xlogp : 2.30
molecular weight : 124.1802800
formula :C8 H12 O
 
 
export tariff code :unspecified
fda reg :unspecified
 

Suppliers :
Oxford Chemicals Ltd :3,5-OCTADIEN-2-ONE
≥96.00%, NI, Kosher

organoleptics :
odor type :fruity
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :
at 1.00 % in dipropylene glycol.  
fruity green grassy

properties :
appearence :yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87700 to 0.88700 @ 20.00 °C.
pounds per gallon - calc. : 7.306 to 7.389
specific gravity :0.88000 to 0.89000 @ 25.00 °C.
pounds per gallon - calc. : 7.322 to 7.406
refractive index :1.51200 to 1.52200 @ 20.00 °C.
boiling point : 185.00 to 186.00 °C. @ 760.00 mm Hg
logp : 1.76

safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 146.00  °F.  TCC  ( 63.33 °C. )
recommendation for (E,E)-3,5-octadien-2-one usage levels up to :
  1.0000 % 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 : 20.
 average usual ppmaverage maximum ppm
baked goods : 4.000008.00000
beverages(nonalcoholic) : 2.000005.00000
beverages(alcoholic) : 2.000005.00000
breakfast cereal : --
cheese : --
chewing gum : 16.0000030.00000
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 2.000005.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 4.000008.00000
imitation dairy : 2.000004.00000
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : 2.000004.00000
soft candy : 3.000006.00000
soups : --
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
 
 
 (3E,6E)-octa-3,6-dien-2-one
chemidplus :030086023
EPA Substance Registry Services :30086-02-3
NLM Chemical Carcinogenesis Research Information System :30086-02-3
NLM Developmental and Reproductive Toxicity :30086-02-3
NLM Env. Mutagen Info. Center :30086-02-3
NLM GENetic TOXicology :30086-02-3

references :
 (3E,6E)-octa-3,6-dien-2-one
jecfa number :1139
fl. number :07.247
pubchem :176492

other :
synonyms :
(E,E)-octa-3,5-dien-2-one
(E,E)-3,5-octadien-2-one
trans,trans-3,5-octadien-2-one

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 allyl amyl glycolate
 allyl butyrate
 allyl tiglate
isoamyl benzoate
isoamyl butyrate
alpha-amyl cinnamaldehyde diethyl acetal
 amyl hexanoate
isoamyl isovalerate
isoamyl octanoate
 berry pentadienoate
 boronia absolute
 buchu mercaptan
 butyl 2-methyl butyrate
 butyl isobutyrate
isobutyl propionate
 cherry pentenoate
 citronellyl propionate
 cognac heptanone
para-cresyl isobutyrate
beta-cyclocitral
2-cyclopentyl cyclopentanone
gamma-damascone
alpha-decalactone
3-decen-2-one
9-decenoic acid
 diethyl malonate
 dimethyl succinate
6,8-dimethyl-2-nonanol
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-hexenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl methyl-para-tolyl glycidate
2-ethyl-4-butanol
 fir carboxylate
 furfuryl propionate
(E)-geranyl acetone
 geranyl isovalerate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal cyclic ethylene acetal
2-heptanol
2-heptenoic acid
 heptyl isobutyrate
 hexanal propylene glycol acetal
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-hexenoate
 methyl 2-undecynoate
 methyl 4-pentenoate
(E)-methyl geranate
 methyl heptanoate
 methyl R-3-acetoxyhexanoate
2-methyl valeraldehyde
 methyl valerate
3-methyl valeric acid
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
2-methyl-2-penten-1-al
3-methyl-3-pentanol
 nerolidyl isobutyrate
 octen-1-yl cyclopentanone
 octyl 2-methyl butyrate
 papaya isobutyrate
(E)-2-penten-1-al
2-pentyl furan
 phenoxyethyl isobutyrate
4-phenyl-2-butyl acetate
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl hexanoate
isopropyl 2-methyl butyrate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 sorbyl isobutyrate
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 woody acetate

(odor and/or flavor) used in :
 fruit tropical fruit
 grass
 green
 honey miel

natural occurrence in :
found in nature



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Html Last modified 11/29/2008