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ScientificNameLabel
(Z)-alpha-trans-Bergamotol acetate
PHCD compound ID : 3309
Chemical Names :
(Z)-alpha-trans-Bergamotol acetate
Molecular Formula : C17H26O2
Molecular Weight : 262.19328
More Details :
Names & Synonyms: [(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] acetate , acetic acid [(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] ester , [(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] acetate , [(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] ethanoate , acetic acid [(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] ester
Smiles: CC(=O)OC/C(=C\CC[C@]1(C)[C@@H]2CC=C([C@H]1C2)C)/C
InChi : InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6-7,15-16H,5,8-11H2,1-4H3/b12-6-/t15-,16-,17-/m1/s1
InChi Key : InChIKey=BDYQEBZJCFGMCH-FXSLLQDNSA-N
PubChem ID : 91749962
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.033802
Hydrogen bond donor count : 0 Electric dipole moment : 2.396
XLogP : 4.963 VDW volume : 287.546357
Molecular weight : 262.19328 HOMO-LUMO gap : 9.762000
Herb list :
Refrences & Litretures:
  
450.      Journal:'Journal of Chromatography A'      Year:'2008'      Volume:'1180'      Page:'159'      DOI:'10.1016/j.chroma.2007.12.011'      Title:'Essential oil composition of Valeriana officinalis L. roots cultivated in Iran Comparative analysis between supercritical CO2 extraction and hydrodistillation'
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