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ScientificNameLabel
Butyl 2-methylbutanoate
PHCD compound ID : 204
Chemical Names :
Butyl-2-methyl butanoate , Butyl 2-methylbutanoate , Butyl 2-methyl butyrate , buthyl 2-methylbutyrate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: butyl 2-methylbutanoate , 2-methylbutanoic acid butyl ester , 2-methylbutyric acid butyl ester
Smiles: CCCCOC(=O)[C@H](CC)C
InChi : InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChi Key : InChIKey=OTKQNSSMCDLVQV-QMMMGPOBSA-N
PubChem ID : 61812
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.518476
Hydrogen bond donor count : 0 Electric dipole moment : 1.991
XLogP : 2.706 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.772000
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'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
463.      Journal:'J. Agric. Food Chem'      Year:'2007'      Volume:'55'      Page:'6087'      DOI:'10.1021/jf070464h'      Title:'Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities'
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'
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)'
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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