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ScientificNameLabel
Methyl 2-methylbutyrate
PHCD compound ID : 874
Chemical Names :
Methyl 2-methylbutyrate , Methyl 2-methylbutanoate
Molecular Formula : C6H12O2
Molecular Weight : 116.08373
More Details :
Names & Synonyms: methyl 2-methylbutanoate , 2-methylbutanoic acid methyl ester , 2-methylbutyric acid methyl ester
Smiles: CC[C@@H](C(=O)OC)C
InChi : InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m0/s1
InChi Key : InChIKey=OCWLYWIFNDCWRZ-YFKPBYRVSA-N
PubChem ID : 13357
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.586118
Hydrogen bond donor count : 0 Electric dipole moment : 2.146
XLogP : 1.356 VDW volume : 127.276361
Molecular weight : 116.08373 HOMO-LUMO gap : 11.748000
Herb list :
Refrences & Litretures:
  
71.      Journal:'Food Chemistry'      Year:'2005'      Volume:'91'      Page:'131'      DOI:'10.1016/j.foodchem.2004.05.056'      Title:'Identi?cation of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
659.      Journal:'Industrial Crops and Products'      Year:'2012'      Volume:'37'      Page:'479'      DOI:'10.1016/j.indcrop.2011.07.024'      Title:'Chemical composition and antioxidant and antimicrobial activity of essential oil of Artemisia annua L. from Bosnia'
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