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ScientificNameLabel
Octanoic acid.7-oxo-.methyl ester
PHCD compound ID : 3753
Chemical Names :
Octanoic acid.7-oxo-.methyl ester
Molecular Formula : C9H16O3
Molecular Weight : 172.109944
More Details :
Names & Synonyms: methyl 7-oxooctanoate , 7-oxooctanoic acid methyl ester , methyl 7-oxidanylideneoctanoate , 7-ketocaprylic acid methyl ester
Smiles: COC(=O)CCCCCC(=O)C
InChi : InChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-7H2,1-2H3
InChi Key : InChIKey=NKWMLOXILABMHV-UHFFFAOYSA-N
PubChem ID : 539108
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.192242
Hydrogen bond donor count : 0 Electric dipole moment : 4.850
XLogP : 1.161 VDW volume : 185.318083
Molecular weight : 172.109944 HOMO-LUMO gap : 11.062000
Herb list :
Refrences & Litretures:
  
513.      Journal:'J. of Supercritical Fluids'      Year:'2014'      Volume:'95'      Page:'373'      DOI:'10.1016/j.sup?u.2014.08.009'      Title:'Bio-oil production from Glycyrrhiza glabra through supercritical ?uid extraction'
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