5-methyl-2-hexanone
 
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IUPAC name :5-methylhexan-2-one
InChI :InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChIKey :FFWSICBKRCICMR-UHFFFAOYAQ
SMILES :CC(C)CCC(=O)C
(EINECS) number :203-737-8
eu annex :606-026-00-4
cas number :110-12-3
beilstein number :0506163
coe number :2144
fl. number :07.073
molar refractivity :34.46 ± 0.3 cm3
parachor :313.0 ± 4.0 cm3
index of refraction :1.401 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.806 ± 0.06 g/cm3
polarizability :13.66 ± 0.5 10-24cm3
xlogp : 2.10
molecular weight : 114.1854600
formula :C7 H14 O
BioActivity Analysis :48415106
 
 
export tariff code :2914.19.0000
fda reg :unspecified
 
 

organoleptics :

properties :
appearence :colorless clear liquid
assay : 96.00 - 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 143.00 - 144.00 °C. @ 760.00 mm Hg
logp : 1.88

safety :
Oral Toxicity(LD50) : Oral-Rat    3200.00  mg/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  10.00  ml/kg    
  
flash point ( Deg. F. ) : 106.00  °F.  TCC  ( 41.11 °C. )
  
recommendation for 5-methyl-2-hexanone usage levels up to :
 not for fragrance use.
  

safety links :
(EINECS) number :203-737-8
rtecs :MP3850000 for 110-12-3
chemidplus :000110123
epa-srs :110-12-3
  

other :
 

references :
fl. number :07.073
pubchem :151150
NIST Chemistry WebBook :1445946209
  
synonyms :
isoamyl methyl ketone
isobutyl acetone
5-methyl hexan-2-one
 methyl isoamyl ketone
 methyl isopentyl ketone
5-methyl-2-hexanone
isopentyl methyl ketone
soluble in :
 alcohol
 water, 5400 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 pennyroyal
natural occurrence in :
beef cooked beef
egg
papaya
data pagepatchouli oil china @ 0.01%
tea black tea



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