sedanolide
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Notes :
Isolated from the rhizomes of Ligusticum sinense.
 
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IUPAC name :3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
InChI :InChI=1/C12H18O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h6,8-9,11H,3-5,7H2,1-2H3
InChIKey :CTMNHOOSFSITGN-UHFFFAOYAD
SMILES :CC(C)CC1C2CCCC=C2C(=O)O1
cas number :6415-59-4
molar refractivity :54.99 ± 0.4 cm3
parachor :454.8 ± 6.0 cm3
index of refraction :1.497 ± 0.03
surface tension :34.4 ± 5.0 dyne/cm
density :1.03 ± 0.1 g/cm3
polarizability :21.80 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 194.2701200 (IUPAC)
formula :C12 H18 O2
BioActivity Analysis :8129931
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :

properties :
appearence :colorless to pale yellow crystals
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 88.00 to 89.00 °C. @ 760.00 mm Hg
boiling point : 334.00 to 335.00 °C. @ 760.00 mm Hg
flash point : 282.00  °F.  TCC  ( 138.89 °C. )
logP (o/w) : 2.84
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.

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

safety in use :
 

safety references :
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
 
 
 
 
3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
chemidplus :006415594
EPA Substance Registry Services :6415-59-4

references :
 
3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
pubchem :688473

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
3-butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
3-butyl-3a,4,5,6-tetrahydrophthalide
neocnidilide
3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
 tetrahydrobutyl phthalide

potential uses :
 celery

natural occurrence in :
data pagecarrot seed oil @ 0.40% S
 celery oils S
data pagecelery seed oil CO2 extract india @ 28.84% S
data pagecelery seed oil egypt @ 17.28% S
data pagecelery seed oil india @ 2.50% S
 ligusticum sinense S



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