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ScientificNameLabel
Benzoic acid pentyl ester
PHCD compound ID : 5412
Chemical Names :
Benzoic acid pentyl ester
Molecular Formula : C12H16O2
Molecular Weight : 192.11503
More Details :
Names & Synonyms: pentyl benzoate , benzoic acid pentyl ester , benzoic acid amyl ester
Smiles: CCCCCOC(=O)c1ccccc1
InChi : InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChi Key : InChIKey=QKNZNUNCDJZTCH-UHFFFAOYSA-N
PubChem ID : 16296
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.123804
Hydrogen bond donor count : 0 Electric dipole moment : 2.247
XLogP : 3.222 VDW volume : 199.886434
Molecular weight : 192.11503 HOMO-LUMO gap : 9.574000
Herb list :
Refrences & Litretures:
  
895.      Journal:'Pharmaceutical Biology'      Year:'2003'      Volume:'41'      Page:'399'      DOI:'10.1076/phbi.41.6.399.17826'      Title:'Volatile Compounds in Crude Salvadora persica Extracts'
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