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ScientificNameLabel
Isobutyl isovalerate
PHCD compound ID : 205
Chemical Names :
Isobutyl isovalerate , Isobutyl isopentanoate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: isobutyl 3-methylbutanoate , 3-methylbutanoic acid 2-methylpropyl ester , 2-methylpropyl 3-methylbutanoate , 3-methylbutyric acid isobutyl ester
Smiles: CC(COC(=O)CC(C)C)C
InChi : InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChi Key : InChIKey=KEBDNKNVCHQIJU-UHFFFAOYSA-N
PubChem ID : 11514
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.563547
Hydrogen bond donor count : 0 Electric dipole moment : 2.071
XLogP : 2.649 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.811000
Herb list :
Refrences & Litretures:
  
13.      Journal:'Natural Product Communications'      Year:'2009'      Volume:'4'      Page:'283'      DOI:''      Title:'Antibacterial Activity and Composition of the Essential Oil of Nepeta menthoides from Iran'
341.      Journal:'Journal of Brewing and Distilling'      Year:'2011'      Volume:'2'      Page:'16'      DOI:''      Title:'Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing'
649.      Journal:'Journal of Essential Oil Research'      Year:'2004'      Volume:'16'      Page:'296'      DOI:'10.1080/10412905.2004.9698725'      Title:'Analysis of the Oil of Heracleum persicum L. (Seeds and Stems)'
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