Skip Navigation Links
ScientificNameLabel
Linalyl butanoate
PHCD compound ID : 1973
Chemical Names :
Linalyl butanoate
Molecular Formula : C14H24O2
Molecular Weight : 224.17763
More Details :
Names & Synonyms: (1,5-dimethyl-1-vinyl-hex-4-enyl) butanoate , butanoic acid 3,7-dimethylocta-1,6-dien-3-yl ester , 3,7-dimethylocta-1,6-dien-3-yl butanoate , butyric acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester
Smiles: CCCC(=O)O[C@@](CCC=C(C)C)(C=C)C
InChi : InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3/t14-/m1/s1
InChi Key : InChIKey=FHLGUOHLUFIAAA-CQSZACIVSA-N
PubChem ID : 62321
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.253206
Hydrogen bond donor count : 0 Electric dipole moment : 1.851
XLogP : 4.03 VDW volume : 260.371321
Molecular weight : 224.17763 HOMO-LUMO gap : 10.217000
Herb list :
Refrences & Litretures:
  
233.      Journal:'Arabian Journal of Chemistry'      Year:'2013'      Volume:''      Page:''      DOI:'10.1016/j.arabjc.2013.08.015'      Title:'Chemical composition analysis of the essential oil of Solanumn nigrum L. by HS/SPME method and calculation of the biochemical coe?cients of the components'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us