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ScientificNameLabel
octyl 2-methylbutyrate
PHCD compound ID : 2286
Chemical Names :
Octyl 2-methylbutanoate , Octyl 2-methyl butyrate , octyl 2-methylbutyrate , n-octyl 2-methyl butyrate
Molecular Formula : C13H26O2
Molecular Weight : 214.19328
More Details :
Names & Synonyms: octyl 2-methylbutanoate , 2-methylbutanoic acid octyl ester , 2-methylbutyric acid octyl ester
Smiles: CCCCCCCCOC(=O)[C@@H](CC)C
InChi : InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
InChi Key : InChIKey=BCOJVEMHTBSAOE-GFCCVEGCSA-N
PubChem ID : 520455
Rotatable bond count : 10 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.508975
Hydrogen bond donor count : 0 Electric dipole moment : 1.980
XLogP : 4.982 VDW volume : 248.348254
Molecular weight : 214.19328 HOMO-LUMO gap : 11.762000
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'
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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