3-octen-2-one
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IUPAC name :oct-3-en-2-one
InChI :InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3
InChIKey :ZCFOBLITZWHNNC-UHFFFAOYAA
SMILES :CCCCC=CC(=O)C
cas number :1669-44-9
(EINECS) number :216-793-3
fema number :3416
coe number :11170
jecfa number :1128
fl. number :07.107
molar refractivity :39.19 ± 0.3 cm3
parachor :342.7 ± 4.0 cm3
index of refraction :1.431 ± 0.02
surface tension :26.3 ± 3.0 dyne/cm
density :0.833 ± 0.06 g/cm3
polarizability :15.53 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 126.1961600 (IUPAC)
formula :C8 H14 O
NMR Predictor :Predict
 
 
IUPAC name :(E)-oct-3-en-2-one
InChI :InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
InChIKey :ZCFOBLITZWHNNC-VOTSOKGWBP
SMILES :CCCC\C=C\C(=O)C
cas number :18402-82-9
molar refractivity :39.19 ± 0.3 cm3
parachor :342.7 ± 4.0 cm3
index of refraction :1.431 ± 0.02
surface tension :26.3 ± 3.0 dyne/cm
density :0.833 ± 0.06 g/cm3
polarizability :15.53 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 126.1961600 (IUPAC)
formula :C8 H14 O
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :(Z)-oct-3-en-2-one
InChI :InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6-
InChIKey :ZCFOBLITZWHNNC-SREVYHEPBP
SMILES :CCCC\C=C/C(=O)C
cas number :51193-77-2
molar refractivity :39.19 ± 0.3 cm3
parachor :342.7 ± 4.0 cm3
index of refraction :1.431 ± 0.02
surface tension :26.3 ± 3.0 dyne/cm
density :0.833 ± 0.06 g/cm3
polarizability :15.53 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 126.1961600 (IUPAC)
formula :C8 H14 O
NMR Predictor :Predict
 
 
export tariff code :2914.19.0000
fda reg :unspecified
Suppliers :
Bedoukian Research :3-OCTEN-2-ONE
≥96.0%, Kosher
Odor:  An earthy, spicy, herbal, sweet, blueberry note
Used for earthy notes in fragrances.
Flavor:  creamy earthy
Used in mushroom, blueberry, strawberry, nut, butter and potato flavors.
Penta :3-octen-2-one
SAFC Global® :trans-3-Octen-2-one
≥98%, Kosher
Odor:  berry; butter; lemon; nutty; sweet; earthy; vegetable; spicy; herbaceous
organoleptics :
odor type :earthy
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		earthy spicy herbal sweet mushroom hay blueberry
Luebke, William tgsc, (1997)
odor sample from :Bedoukian Research, Inc.
odor description:
Earthy, oily, ketonic, sweet, with hay and mushroom nuances
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
taste description:
at 5.00 ppm.  		Creamy, earthy, oily with mushroom nuances
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.84000 to 0.84800 @ 25.00 °C.
pounds per gallon - calc. : 6.990 to 7.056
refractive index :1.44300 to 1.45100 @ 20.00 °C.
boiling point : 100.00 °C. @ 18.00 mm Hg
acid value : 2.00  max.  KOH/g
vapor pressure :0.80000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 130.00  °F.  TCC  ( 54.44 °C. )
logP (o/w) : 2.16
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable 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
 
recommendation for 3-octen-2-one fragrance usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for 3-octen-2-one flavor usage levels up to :
  5.0000 ppm in the flavor.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1224
 
WGK Germany :3
 
 
 
 
oct-3-en-2-one
(EINECS) number :216-793-3
chemidplus :001669449
EPA Substance Registry Services :1669-44-9
 
 
 
(E)-oct-3-en-2-one
chemidplus :18402-82-9
EPA Substance Registry Services :18402-82-9
 
 
 
(Z)-oct-3-en-2-one
chemidplus :51193-77-2
EPA Substance Registry Services :51193-77-2
references :
 
oct-3-en-2-one
fl. number :07.107
jecfa number :1128
NIST Chemistry WebBook :1583809379
pubchem :158793
Flavornet :1669-44-9
 
(E)-oct-3-en-2-one
NIST Chemistry WebBook :914336343
pubchem :10511511
 
(Z)-oct-3-en-2-one
NIST Chemistry WebBook :424333498
pubchem :10545397
other :
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1-hexen-1-yl methyl ketone
1-hexenyl methyl ketone
 oct-3-en-2-one
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
isoamyl geranateFR
alpha-caryophyllene alcoholFL/FR
1-decen-3-olFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
 germacrene B 
 herbal pyranFR
 methyl laurateFL/FR
2-naphthyl mercaptanFL
 oakmoss phenolFR
(3R)-1-octen-3-olFL/FR
 octyl isobutyrateFL/FR
 patchouli oilFL/FR
(E)-2-penten-1-ol 
2-pentyl-1-buten-3-oneFL
 phenethyl furoateFL/FR
 phenoxyethyl propionateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
potential uses :
 banana
 blueberry
 butter
 cream
 earth humus
 mushroom
 nut
 potato
 strawberry
natural occurrence in :    note
 chicken heated chicken  
 coffee  
 filbert roasted filbert  
 fenugreek S
 potato baked potato  
 rice cooked rice  

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