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ScientificNameLabel
Isobutyl n-heptanoate
PHCD compound ID : 514
Chemical Names :
Isobutyl n-heptanoate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: isobutyl heptanoate , heptanoic acid 2-methylpropyl ester , 2-methylpropyl heptanoate , enanthic acid isobutyl ester
Smiles: CCCCCCC(=O)OCC(C)C
InChi : InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
InChi Key : InChIKey=HXJOYVPESRRCDB-UHFFFAOYSA-N
PubChem ID : 24516
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.685937
Hydrogen bond donor count : 0 Electric dipole moment : 1.958
XLogP : 3.848 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.905000
Herb list :
Refrences & Litretures:
  
31.      Journal:'Global Journal of Pharmacology'      Year:'2013'      Volume:'7'      Page:'377'      DOI:'10.5829/idosi.gjp.2013.7.4.1114'      Title:'Steryl Glycosides, Lipoidal Matter and Volatile Constituents of Urtica pilulifera'
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