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ScientificNameLabel
iso-Butyl-2-methyl butyrate
PHCD compound ID : 2285
Chemical Names :
2-Methylpropyl 2-methylbutanoate , iso-Butyl-2-methyl butyrate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: isobutyl 2-methylbutanoate , 2-methylbutanoic acid 2-methylpropyl ester , 2-methylpropyl 2-methylbutanoate , 2-methylbutyric acid isobutyl ester
Smiles: CC[C@@H](C(=O)OCC(C)C)C
InChi : InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChi Key : InChIKey=NWZQCEQAPBRMFX-QMMMGPOBSA-N
PubChem ID : 102820
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.502781
Hydrogen bond donor count : 0 Electric dipole moment : 1.961
XLogP : 2.434 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.776000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
687.      Journal:'Iranian Journal of Pharmaceutical Research'      Year:'2012'      Volume:'11'      Page:'1219'      DOI:''      Title:'Hepatoprotective and Hypolipidemic Effects of Satureja Khuzestanica Essential Oil in Alloxan-induced Type 1 Diabetic Rats'
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