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ScientificNameLabel
Isobutyl butyrate
PHCD compound ID : 2309
Chemical Names :
2-Methylpropyl butanoate , Isobutyl butyrate
Molecular Formula : C8H16O2
Molecular Weight : 144.11503
More Details :
Names & Synonyms: isobutyl butanoate , butanoic acid 2-methylpropyl ester , 2-methylpropyl butanoate , butyric acid isobutyl ester
Smiles: CCCC(=O)OCC(C)C
InChi : InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChi Key : InChIKey=RGFNRWTWDWVHDD-UHFFFAOYSA-N
PubChem ID : 10885
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.702261
Hydrogen bond donor count : 0 Electric dipole moment : 2.053
XLogP : 2.141 VDW volume : 161.86833
Molecular weight : 144.11503 HOMO-LUMO gap : 11.919000
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'
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