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ScientificNameLabel
butyl isovalerate
PHCD compound ID : 2288
Chemical Names :
Butyl 3-methylbutanoate , n-Butyl isovalerate , butyl isovalerate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: butyl 3-methylbutanoate , 3-methylbutanoic acid butyl ester , 3-methylbutyric acid butyl ester
Smiles: CCCCOC(=O)CC(C)C
InChi : InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChi Key : InChIKey=AYWJSCLAAPJZEF-UHFFFAOYSA-N
PubChem ID : 7981
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.588379
Hydrogen bond donor count : 0 Electric dipole moment : 2.122
XLogP : 2.921 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.815000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
648.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2013'      Volume:'16'      Page:'841'      DOI:'10.1080/0972060X.2013.862078'      Title:'Essential Oil Composition of Some Wild Populations of Heracleum persicum Desf. Ex Fischer Growing in Iran'
650.      Journal:'Span J Agric Res'      Year:'2014'      Volume:'12'      Page:'1166'      DOI:'10.5424/sjar/2014124-6527'      Title:'Chemical composition and bio-pesticidal values of essential oil isolated from the seed of Heracleum persicum Desf. ex Fischer (Apiaceae)'
651.      Journal:'Bioscience Research'      Year:'2005'      Volume:'2'      Page:'107'      DOI:''      Title:'Cytotoxicity and chemical constituents of the volatile oil of golpar (heracleum persicum desf. Ex Fischer)'
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