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ScientificNameLabel
isoamyl benzoate
PHCD compound ID : 3889
Chemical Names :
isoamyl benzoate , 1-Butanol,3-methyl,benzoate
Molecular Formula : C12H16O2
Molecular Weight : 192.11503
More Details :
Names & Synonyms: isopentyl benzoate , benzoic acid 3-methylbutyl ester , 3-methylbutyl benzoate , benzoic acid isoamyl ester
Smiles: CC(CCOC(=O)c1ccccc1)C
InChi : InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChi Key : InChIKey=MLLAPOCBLWUFAP-UHFFFAOYSA-N
PubChem ID : 7193
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.105616
Hydrogen bond donor count : 0 Electric dipole moment : 2.147
XLogP : 3.161 VDW volume : 199.886434
Molecular weight : 192.11503 HOMO-LUMO gap : 9.567000
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'
582.      Journal:'Food Chemistry'      Year:'2007'      Volume:'101'      Page:'1272'      DOI:'10.1016/j.foodchem.2005.12.029'      Title:'Flavour pro?le of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC–MS'
975.      Journal:'Flavour Fragr. J'      Year:'1998'      Volume:'13'      Page:'373'      DOI:'10.1002/(SICI)1099-1026(199811/12)13:6<373::AID-FFJ749>3.0.CO;2-G'      Title:'Constituents of the essential oil of Solidago virgaurea L'
976.      Journal:'Journal of Essential Oil Research'      Year:'2006'      Volume:'18'      Page:'46'      DOI:'10.1080/10412905.2006.9699382'      Title:'Volatile Oil-Bearing Flora of Siberia VIII: Essential Oil Composition and Antimicrobial Activity of Wild Solidago virgaurea L. from the Russian Altai'
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