Skip Navigation Links
ScientificNameLabel
Heptyl isobutanoate
PHCD compound ID : 2823
Chemical Names :
Heptyl isobutanoate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: heptyl 2-methylpropanoate , 2-methylpropanoic acid heptyl ester , 2-methylpropionic acid heptyl ester
Smiles: CCCCCCCOC(=O)C(C)C
InChi : InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
InChi Key : InChIKey=RFDUMBPGZUIKOG-UHFFFAOYSA-N
PubChem ID : 61304
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.540050
Hydrogen bond donor count : 0 Electric dipole moment : 1.877
XLogP : 3.844 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.760000
Herb list :
Refrences & Litretures:
  
341.      Journal:'Journal of Brewing and Distilling'      Year:'2011'      Volume:'2'      Page:'16'      DOI:''      Title:'Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us