Skip Navigation Links
ScientificNameLabel
isovalerate
PHCD compound ID : 3332
Chemical Names :
isovalerate
Molecular Formula : C5H9O2
Molecular Weight : 101.060255
More Details :
Names & Synonyms: 3-methylbutanoate , 3-methylbutyrate
Smiles: CC(CC(=O)[O-])C
InChi : InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
InChi Key : InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-M
PubChem ID : 3587356
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 4.207930
Hydrogen bond donor count : 0 Electric dipole moment : 7.520
XLogP : 0.769 VDW volume : 108.662147
Molecular weight : 101.060255 HOMO-LUMO gap : 11.876000
Herb list :
Refrences & Litretures:
  
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us