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Octyl octanoate
PHCD compound ID : 2585
Chemical Names :
Octyl octanoate , n-Octyl isobutyrate , Octyl 2-methyl-propionate , octyl 2-methylpropanoate
Molecular Formula : C12H24O2
Molecular Weight : 200.17763
More Details :
Names & Synonyms: octyl 2-methylpropanoate , 2-methylpropanoic acid octyl ester , 2-methylpropionic acid octyl ester
Smiles: CCCCCCCCOC(=O)C(C)C
InChi : InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChi Key : InChIKey=PQCYCHFQWMNQRJ-UHFFFAOYSA-N
PubChem ID : 61024
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.542726
Hydrogen bond donor count : 0 Electric dipole moment : 1.965
XLogP : 4.413 VDW volume : 231.052269
Molecular weight : 200.17763 HOMO-LUMO gap : 11.764000
Herb list :
Refrences & Litretures:
  
300.      Journal:'Natural Product Research'      Year:'2010'      Volume:'24'      Page:'1704'      DOI:'10.1080/14786410902884933'      Title:'Phytochemical analysis and allelopathic activity of essential oils of Ecballium elaterium A. Richard growing in Iran'
458.      Journal:'J Food Sci Technol'      Year:'2010'      Volume:'47'      Page:'598'      DOI:'10.1007/s13197-010-0109-y'      Title:'Chemical composition of Nigella sativa L. seed extracts obtained by supercritical carbon dioxide'
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'
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)'
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