elsholtzia ketone
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IUPAC name :3-methyl-1-(3-methylfuran-2-yl)butan-1-one
InChI :InChI=1/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3
InChIKey :MYPGRLGQLDFZMK-UHFFFAOYAI
SMILES :CC1=C(OC=C1)C(=O)CC(C)C
cas number :488-05-1
molar refractivity :47.26 ± 0.3 cm3
parachor :400.8 ± 4.0 cm3
index of refraction :1.468 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :0.978 ± 0.06 g/cm3
polarizability :18.73 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 166.2169600
formula :C10 H14 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :

properties :
appearence :colorless to pale yellow clear liquid
assay : 90.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98170 @ 25.00 °C.
refractive index :1.48420 @ 20.00 °C.
boiling point : 210.00 °C. @ 760.00 mm Hg
boiling point : 87.00 to 88.00 °C. @ 10.00 mm Hg
flash point : 217.00  °F.  TCC  ( 102.78 °C. )
logP (o/w) : 2.39

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 

safety references :
EPI System :view
 
 
 
 3-methyl-1-(3-methylfuran-2-yl)butan-1-one
chemidplus :000488051
EPA Substance Registry Services :488-05-1

references :
 3-methyl-1-(3-methylfuran-2-yl)butan-1-one
NIST Chemistry WebBook :2839656829
pubchem :3884960

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2-isobutyryl-3-nethyl furan
 elsholtziaketone
 elsholtzione
3-methyl-1-(3-methyl-2-furanyl)-1-butanone
3-methyl-1-(3-methylfuran-2-yl)butan-1-one

soluble in :
 alcohol

insoluble in :
 water

natural occurrence in :
data pagecistus oil @ 1.3%
elsholtzia cristata
data pagetagete oil CO2 extract @ 0.15%



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