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ScientificNameLabel
Acetovanillone
PHCD compound ID : 1638
Chemical Names :
Acetovanillone
Molecular Formula : C9H10O3
Molecular Weight : 166.062994
More Details :
Names & Synonyms: 1-(4-hydroxy-3-methoxy-phenyl)ethanone , 1-(4-hydroxy-3-methoxyphenyl)ethanone , 1-(3-methoxy-4-oxidanyl-phenyl)ethanone
Smiles: COc1cc(ccc1O)C(=O)C
InChi : InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
InChi Key : InChIKey=DFYRUELUNQRZTB-UHFFFAOYSA-N
PubChem ID : 2214
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.917215
Hydrogen bond donor count : 1 Electric dipole moment : 3.470
XLogP : 0.77 VDW volume : 156.788707
Molecular weight : 166.062994 HOMO-LUMO gap : 8.352000
Herb list :
Refrences & Litretures:
  
183.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2011'      Volume:'14'      Page:'543'      DOI:'10.1080/0972060X.2011.10643971'      Title:'Chemical Compositions of Salix aegyptiaca. L. Obtained by Simultaneous Hydrodistilation and Extraction'
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