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ScientificNameLabel
Octyl hexanoate
PHCD compound ID : 2330
Chemical Names :
Octyl hexanoate , Octhyl hexanoate , octyl isobutyrate
Molecular Formula : C14H28O2
Molecular Weight : 228.20893
More Details :
Names & Synonyms: octyl hexanoate , hexanoic acid octyl ester
Smiles: CCCCCCCCOC(=O)CCCCC
InChi : InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
InChi Key : InChIKey=CMNMHJVRZHGAAK-UHFFFAOYSA-N
PubChem ID : 21006
Rotatable bond count : 12 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 10.698019
Hydrogen bond donor count : 0 Electric dipole moment : 2.046
XLogP : 5.827 VDW volume : 265.644238
Molecular weight : 228.20893 HOMO-LUMO gap : 11.896000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
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'
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'
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)'
852.      Journal:'Flavour Fragr. J'      Year:'2005'      Volume:'20'      Page:'542'      DOI:'10.1002/ffj.1468'      Title:'Composition of the essential oil of Salvia macrosiphon Boiss. from Iran'
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