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ScientificNameLabel
Delta-butyl benzoate
PHCD compound ID : 3888
Chemical Names :
Delta-butyl benzoate
Molecular Formula : C11H14O2
Molecular Weight : 178.09938
More Details :
Names & Synonyms: butyl benzoate , benzoic acid butyl ester
Smiles: CCCCOC(=O)c1ccccc1
InChi : InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChi Key : InChIKey=XSIFPSYPOVKYCO-UHFFFAOYSA-N
PubChem ID : 8698
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.121920
Hydrogen bond donor count : 0 Electric dipole moment : 2.296
XLogP : 2.653 VDW volume : 182.590449
Molecular weight : 178.09938 HOMO-LUMO gap : 9.562000
Herb list :
Refrences & Litretures:
  
526.      Journal:'Comptes Rendus Biologies'      Year:'2002'      Volume:'325'      Page:'781'      DOI:''      Title:'Composition of the essential oils of Hypericum perforatum L. from southeastern France'
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