filbert hexenone
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IUPAC name :5-methylhex-3-en-2-one
InChI :InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
InChIKey :IYMKNYVCXUEFJE-UHFFFAOYAW
SMILES :CC(C)C=CC(=O)C
cas number :5166-53-0
(EINECS) number :225-950-5
beilstein number :1720101
fema number :3409
coe number :11149
jecfa number :1132
fl. number :07.106
molar refractivity :34.52 ± 0.3 cm3
parachor :300.3 ± 4.0 cm3
index of refraction :1.424 ± 0.02
surface tension :24.3 ± 3.0 dyne/cm
density :0.829 ± 0.06 g/cm3
polarizability :13.68 ± 0.5 10-24cm3
XlogP : 1.90
molecular weight : 112.1695800 (IUPAC)
formula :C7 H12 O
pherobase :view
NMR Predictor :Predict
 
 
IUPAC name :(E)-5-methylhex-3-en-2-one
InChI :InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
InChIKey :IYMKNYVCXUEFJE-SNAWJCMRBY
SMILES :CC(C)\C=C\C(=O)C
cas number :1821-29-0
molar refractivity :34.52 ± 0.3 cm3
parachor :300.3 ± 4.0 cm3
index of refraction :1.424 ± 0.02
surface tension :24.3 ± 3.0 dyne/cm
density :0.829 ± 0.06 g/cm3
polarizability :13.68 ± 0.5 10-24cm3
XlogP : 1.90
molecular weight : 112.1695800 (IUPAC)
formula :C7 H12 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :5-methyl-3-hexen-2-one
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		sweet berry cheese
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.83600 to 0.84600 @ 25.00 °C.
pounds per gallon - calc. : 6.956 to 7.040
refractive index :1.44500 to 1.44500 @ 20.00 °C.
boiling point : 77.00 °C. @ 50.00 mm Hg
flash point : 110.00  °F.  TCC  ( 43.33 °C. )
logP (o/w) : 1.44
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
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.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) :
  Oral-Rat    1680.00  ul/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  450.00  ul/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for filbert hexenone fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for filbert hexenone 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 1992
 
WGK Germany :3
 
 
 
 
5-methylhex-3-en-2-one
(EINECS) number :225-950-5
chemidplus :005166530
EPA Substance Registry Services :5166-53-0
 
 
 
(E)-5-methylhex-3-en-2-one
chemidplus :001821290
EPA Substance Registry Services :1821-29-0
references :
 
5-methylhex-3-en-2-one
fl. number :07.106
jecfa number :1132
NIST Chemistry WebBook :1554472697
pubchem :164014
 
(E)-5-methylhex-3-en-2-one
NIST Chemistry WebBook :3207592968
pubchem :3728475
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
5-methyl hex-3-en-2-one
2-oxo-5-methyl hex-3-ene
5-methyl-3-hexen-2-one
5-methylhex-3-en-2-one
soluble in :
 alcohol
insoluble in :
 water
potential blenders :
 acetaldehyde methyl hexyl acetalFR
 acetoin butyrateFL
 acetyl methyl anthranilateFL/FR
 acetyl propionylFL/FR
 allyl benzoateFR
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
isoamyl 2-methyl butyrateFL/FR
para-anisyl propanalFR
 artemisyl ketoneFL/FR
 benzyl butyrateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 bisaboleneFL/FR
 blackberry thiophenoneFL/FR
 bornyl valerateFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl butyryl lactateFL/FR
 butyl hexanoateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
 butyric acidFL
isobutyric acidFL
 campholene acetateFL/FR
alpha-campholenic alcoholFL/FR
 cocoa hexenalFL/FR
 conifer acetateFL/FR
ortho-cresyl isobutyrateFL/FR
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL
 cyclohexyl ethyl acetateFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
 davana oilFL/FR
 dihydro-alpha-iononeFL/FR
isodihydrolavandulalFL/FR
2,4-dimethyl-2-pentenoic acidFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 2-methyl-2-pentenoateFL/FR
 ethyl 3-oxohexanoateFL
2-ethyl butyric acidFL
 ethyl cinnamateFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl levulinateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 furfuryl isovalerateFL/FR
(E)-furfurylidene phenyl acetaldehydeFL
 geranyl butyrateFL/FR
 geranyl isovalerateFL/FR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl isobutyrateFL/FR
(E,E)-2,4-heptadien-1-olFL
2,3-heptane dioneFL/FR
4-heptanoneFL
 herbal undecanoneFR
 hexanoic acidFL
(E)-2-hexen-1-alFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexenoic acidFL
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hyacinth etherFR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
beta-ionyl acetateFL/FR
 leather propionateFR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 methyl (E)-cinnamateFL/FR
 methyl 2-methyl valerateFL/FR
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
 methyl beta-ionolFL/FR
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
 methyl cinnamateFL/FR
 methyl furfuryl disulfideFL
 methyl heptanoateFL
2-methyl heptanoic acidFL
2-methyl hexanoic acidFL
5-methyl hexanoic acidFL
4-methyl pentanoic acidFL
 methyl propionateFL
S-(methyl thio) butyrateFL
 methyl thiol isovalerateFL
2-methyl valeric acidFL
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL/FR
2-methyl-2-pentenoic acidFL/FR
2-methyl-3-pentenoic acidFL/FR
2-methyl-4-pentenoic acidFL
 nerolin fragarolFL/FR
 neryl isobutyrateFL/FR
 nonanoic acidFL
2-nonanolFL/FR
(E)-5-nonen-2-oneFL/FR
3-nonen-2-oneFL/FR
 nutty quinoxalineFL
(E)-2-octen-1-yl butyrateFL/FR
3-octen-2-oneFL/FR
(E)-2-octen-4-olFL/FR
(E)-2-octenoic acidFL
 octyl propionateFL/FR
 orris root resinoidFL/FR
 osmanthus absoluteFL/FR
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 phenethyl butyrateFL/FR
2-phenethyl isothiocyanateFL
 phenethyl pivalateFR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 prenyl hexanoateFL/FR
isopropenyl acetateFL/FR
 propyl acetateFL
 propyl formateFL
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rose carboxylateFR
 sorbyl butyrateFL/FR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
 styralyl butyrateFL/FR
 tetrahydroionyl acetateFR
 thiogeraniolFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tropical trithianeFL
 undecanoic acidFL
 vanilla carboxylateFL/FR
potential uses :
 berry
 cheese
natural occurrence in :
 filbert roasted filbert  



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