3-hepten-2-one
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IUPAC name :(E)-hept-3-en-2-one
InChI :InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey :JHHZQADGLDKIPM-AATRIKPKBT
SMILES :CCC\C=C\C(=O)C
cas number :1119-44-4
(EINECS) number :214-278-8
fema number :3400
coe number :11094
jecfa number :1127
fl. number :07.105
molar refractivity :34.56 ± 0.3 cm3
parachor :302.9 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :25.4 ± 3.0 dyne/cm
density :0.832 ± 0.06 g/cm3
polarizability :13.70 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 112.1695800 (IUPAC)
formula :C7 H12 O
NMR Predictor :Predict
 
 
export tariff code :2914.19.0000
fda reg :unspecified
Suppliers :
Penta :3-hepten-2-one
organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green grassy caraway
odor description³ :
Sweet, fruity, ketonic, cheesy, with a green woody nuance
taste description³ :
at 10.00 ppm.  		Creamy, coconut, cheesy
properties :
appearence :colorless clear oily liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.84200 to 0.84800 @ 25.00 °C.
pounds per gallon - calc. : 7.006 to 7.056
refractive index :1.44000 to 1.44800 @ 20.00 °C.
boiling point : 63.00 °C. @ 13.00 mm Hg
boiling point : 85.00 °C. @ 66.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.90000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 120.00  °F.  TCC  ( 48.89 °C. )
logP (o/w) : 1.63
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 - Avoid contact with skin.
S 36 - Wear suitable protective clothing.
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-hepten-2-one fragrance usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for 3-hepten-2-one flavor usage levels up to :
  10.0000 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
 
 
 
 
(E)-hept-3-en-2-one
(EINECS) number :214-278-8
chemidplus :001119444
EPA Substance Registry Services :1119-44-4
references :
 
(E)-hept-3-en-2-one
fl. number :07.105
jecfa number :1127
NIST Chemistry WebBook :904494229
pubchem :157529
other :
reference : Mosciano, Gerard P&F 18, No. 1, 43, (1993)³
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
N-butylidene acetone
 hept-3-en-2-one
(E)-hept-3-en-2-one
 methyl pentenyl ketone
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 acetoin butyrateFL
 acetyl propionylFL/FR
 bark carbaldehydeFR
 butyl butyryl lactateFL/FR
 butyl heptanoateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL/FR
 butyric acidFL
isobutyric acidFL
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dibutyl sulfideFL/FR
 dimethyl sulfoxideFL
2,4-dimethyl-2-pentenoic acidFL
3,7-dimethyl-6-octenoic acidFL
 ethyl cyclohexyl carboxylateFL
2-ethyl pyridineFL
 filbert hexenoneFL/FR
2-furyl pentyl ketoneFL
3-(2-furyl) acroleinFL
(E,E)-2,4-heptadien-1-olFL
2,3-heptane dioneFL/FR
4-heptanoneFL/FR
(Z)-3-hepten-1-olFL/FR
2-heptenoic acidFL
 heptyl heptanoateFL/FR
 hexanal dihexyl acetalFL
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexen-1-alFL/FR
(Z)-3-hexenoic acidFL
 lilac acetaldehydeFL/FR
 litsea cubeba oilFL/FR
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
 methyl laurateFL/FR
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
3-(methyl thio) hexanalFL
 methyl thiol isovalerateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
2-methyl-2-penten-1-alFL/FR
2-methyl-4-pentenoic acidFL
 mimosa absoluteFL/FR
 nonanoic acidFL/FR
2-nonanolFL/FR
 nutty quinoxalineFL/FR
(E,E)-3,5-octadien-2-oneFL
(E)-2-octenoic acidFL
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 prenyl hexanoateFL/FR
 propylene acetalFL/FR
 sorbyl butyrateFL/FR
3,5,5-trimethyl hexanolFL/FR
 undecanoic acidFL/FR
potential uses :
 caraway
 cheese
 coconut
 cream
 grass
 green
 melon watermelon muskmelon cantaloupe
 passion fruit
 pineapple
natural occurrence in :    note
 filbert roasted filbert  

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