Skip Navigation Links
ScientificNameLabel
Isopentyl octanoate
PHCD compound ID : 2336
Chemical Names :
3-Methylbutyl octanoate , Isopentyl octanoate
Molecular Formula : C13H26O2
Molecular Weight : 214.19328
More Details :
Names & Synonyms: isopentyl octanoate , octanoic acid 3-methylbutyl ester , 3-methylbutyl octanoate , caprylic acid isoamyl ester
Smiles: CCCCCCCC(=O)OCCC(C)C
InChi : InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChi Key : InChIKey=XKWSWANXMRXDES-UHFFFAOYSA-N
PubChem ID : 16255
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 10.679937
Hydrogen bond donor count : 0 Electric dipole moment : 2.044
XLogP : 5.197 VDW volume : 248.348254
Molecular weight : 214.19328 HOMO-LUMO gap : 11.896000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
582.      Journal:'Food Chemistry'      Year:'2007'      Volume:'101'      Page:'1272'      DOI:'10.1016/j.foodchem.2005.12.029'      Title:'Flavour pro?le of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC–MS'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us