1-benzoyl acetone
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :1-cyclohexylbutane-1,3-dione
InChI :InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey :CVBUKMMMRLOKQR-UHFFFAOYAW
SMILES :CC(=O)CC(=O)C1=CC=CC=C1
(EINECS) number :202-286-4
cas number :93-91-4
beilstein number :0742413
coe number :11181
fl. number :07.192
molar refractivity :45.57 ± 0.3 cm3
parachor :377.0 ± 4.0 cm3
index of refraction :1.515 ± 0.02
surface tension :38.7 ± 3.0 dyne/cm
density :1.073 ± 0.06 g/cm3
polarizability :18.06 ± 0.5 10-24cm3
xlogp : 1.90
molecular weight : 162.1852000
formula :C10 H10 O2
BioActivity Analysis :70412
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor type :balsamic
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description :
at 100.00 %.  
acetophenone balsam woody dry opoponax vanilla
substantivity :44  Hour(s)
properties : 
appearence :white crystals
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.09000 @ 20.00 °C.
melting point : 58.00 - 60.00 °C. @ 760.00 mm Hg
boiling point : 261.00 - 262.00 °C. @ 760.00 mm Hg
logp : 0.61
safety : 
Oral Toxicity(LD50) : Oral-Rat    >500.00  mg/kg    
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 206.00  °F.  TCC  ( 96.67 °C. )
  
recommendation for 1-benzoyl acetone usage levels up to :
  0.7000 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :202-286-4
rtecs :EK3540200 for 93-91-4
chemidplus :000093914
epa-srs :93-91-4
dtp/nci :4015
  
other : 
 
references : 
pubchem :150205
NIST Chemistry WebBook :4180198736
  
synonyms :
 acetoacetophenone
2-acetyl acetophenone
alpha-acetyl acetophenone
 acetyl benzoyl methane
1-benzoyl acetone
1-benzoyl-2-propanone
1-phenyl butane-1,3-dione
soluble in :
 alcohol
 water, 383 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 amber
 balsam
 chypre
 heather
 opoponax
 oriental
 vanilla
natural occurrence in :
not found in nature



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