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(E)-Verbenil acetate
PHCD compound ID : 4553
Chemical Names :
(E)-Verbenil acetate
Molecular Formula : C12H18O2
Molecular Weight : 194.13068
More Details :
Names & Synonyms: [(1R,2S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate , acetic acid [(1R,2S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] ester , [(1R,2S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] ethanoate
Smiles: CC(=O)O[C@H]1C=C(C)[C@H]2C[C@@H]1C2(C)C
InChi : InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1
InChi Key : InChIKey=OZBFUQLOVFXDNK-VWYCJHECSA-N
PubChem ID : 6428417
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.473202
Hydrogen bond donor count : 0 Electric dipole moment : 2.369
XLogP : 2.887 VDW volume : 203.702893
Molecular weight : 194.13068 HOMO-LUMO gap : 10.225000
Herb list :
Refrences & Litretures:
  
692.      Journal:'Rev. Bras. Pl. Med'      Year:'2013'      Volume:'15'      Page:'438'      DOI:''      Title:'Chemical composition of sage (Salvia offcinalis L.) essential oil from the Rio de Janeiro State (Brazil)'
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