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ScientificNameLabel
beta-bergamotene
PHCD compound ID : 1604
Chemical Names :
beta-bergamotene
Molecular Formula : C15H24
Molecular Weight : 204.187801
More Details :
Names & Synonyms: (1S,5S)-6-methyl-2-methylene-6-(4-methylpent-3-enyl)norpinane , (1S,5S)-6-methyl-4-methylene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane , (1S,5S)-6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
Smiles: CC(=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2)C
InChi : InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1
InChi Key : InChIKey=DGZBGCMPRYFWFF-KKUMJFAQSA-N
PubChem ID : 6427473
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.123972
Hydrogen bond donor count : 0 Electric dipole moment : 1.239
XLogP : 6.149 VDW volume : 238.010393
Molecular weight : 204.187801 HOMO-LUMO gap : 10.410000
Herb list :
Refrences & Litretures:
  
178.      Journal:'Journal of Essential Oil Research'      Year:'2004'      Volume:'16'      Page:'262'      DOI:'10.1080/10412905.2004.9698716'      Title:'Comparative Investigation of the Essential Oils of Achillea talagonica Boiss. and A. millefolium, Chemical Composition and Immunological Studies'
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