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ScientificNameLabel
cis-verbenyl acetate
PHCD compound ID : 1223
Chemical Names :
trans-Verbenyl acetate , cis-verbenyl acetate
Molecular Formula : C12H18O2
Molecular Weight : 194.13068
More Details :
Names & Synonyms: [(1S,2R,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate , acetic acid [(1S,2R,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] ester , [(1S,2R,5S)-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+/m0/s1
InChi Key : InChIKey=OZBFUQLOVFXDNK-HBNTYKKESA-N
PubChem ID : 6427494
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.473082
Hydrogen bond donor count : 0 Electric dipole moment : 2.366
XLogP : 2.887 VDW volume : 203.702893
Molecular weight : 194.13068 HOMO-LUMO gap : 10.225000
Herb list :
Refrences & Litretures:
  
126.      Journal:'Chemistry of Natural Compounds'      Year:'2005'      Volume:'41'      Page:'311'      DOI:''      Title:'Ferula gummosa FRUITS: AN AROMATIC ANTIMICROBIAL AGENT'
457.      Journal:'Food Chemistry'      Year:'2011'      Volume:'129'      Page:'1469'      DOI:'10.1016/j.foodchem.2011.05.117'      Title:'Chemical composition, antimicrobial potential against cariogenic bacteria and cytotoxic activity of Tunisian Nigella sativa essential oil and thymoquinone'
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