Skip Navigation Links
ScientificNameLabel
Alpha-Bisabolol acetate
PHCD compound ID : 1974
Chemical Names :
Alpha-Bisabolol acetate
Molecular Formula : C17H28O2
Molecular Weight : 264.20893
More Details :
Names & Synonyms: [(1S)-1,5-dimethyl-1-[(1R)-4-methylcyclohex-3-en-1-yl]hex-4-enyl] acetate , acetic acid [(2S)-6-methyl-2-[(1R)-4-methyl-1-cyclohex-3-enyl]hept-5-en-2-yl] ester , [(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] acetate , [(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] ethanoate , acetic acid [(1S)-1,5-dimethyl-1-[(1R)-4-methylcyclohex-3-en-1-yl]hex-4-enyl] ester
Smiles: CC(=O)O[C@]([C@@H]1CCC(=CC1)C)(CCC=C(C)C)C
InChi : InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m0/s1
InChi Key : InChIKey=RQYNNIWGGJJGDH-IRXDYDNUSA-N
PubChem ID : 40457819
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.129516
Hydrogen bond donor count : 0 Electric dipole moment : 1.478
XLogP : 4.825 VDW volume : 299.902816
Molecular weight : 264.20893 HOMO-LUMO gap : 10.454000
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