(E,E)-3,5-octadien-2-one
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IUPAC name :(3E,5E)-octa-3,5-dien-2-one
InChI :InChI=1/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChIKey :LWRKMRFJEUFXIB-YTXTXJHMBE
SMILES :CC\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 : 2.10
molecular weight : 124.1802800 (IUPAC)
formula :C8 H12 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :3,5-OCTADIEN-2-ONE
≥96.00%, NI, Kosher
Odor:  Fruity, Green Grassy
Suggested Uses: Honey, Soft Fruits
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
vapor pressure :0.71300 mm/Hg @ 25.00 °C.
flash point : 146.00  °F.  TCC  ( 63.33 °C. )
logP (o/w) : 1.76
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 36/37/39 - 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 :flavoring agents
 
recommendation for (E,E)-3,5-octadien-2-one fragrance usage levels up to :
 not for fragrance use.
 
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 : 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
WISER :UN 1224
 
WGK Germany :2
 
 
 
 
(3E,5E)-octa-3,5-dien-2-one
chemidplus :038284274
EPA Substance Registry Services :30086-02-3
references :
 
(3E,5E)-octa-3,5-dien-2-one
fl. number :07.247
jecfa number :1139
NIST Chemistry WebBook :2229023814
pubchem :758854
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
(3E,5E)-octa-3,5-dien-2-one
(E,E)-octa-3,5-dien-2-one
trans,trans-3,5-octadien-2-one
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl tiglateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 fir carboxylateFR
 furfuryl propionateFL
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
2-heptenoic acidFL
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
2-methyl-2-penten-1-alFL/FR
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
potential uses :
 fruit tropical fruit
 grass
 green
 honey miel
natural occurrence in :    note
 found in nature  

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