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ScientificNameLabel
hexyl isovalerate
PHCD compound ID : 2466
Chemical Names :
Butanoic acid,3-methyl-,hexyl ester , hexyl isovalerate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: hexyl 3-methylbutanoate , 3-methylbutanoic acid hexyl ester , 3-methylbutyric acid hexyl ester
Smiles: CCCCCCOC(=O)CC(C)C
InChi : InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
InChi Key : InChIKey=RSDDTPVXLMVLQE-UHFFFAOYSA-N
PubChem ID : 61455
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.587583
Hydrogen bond donor count : 0 Electric dipole moment : 2.141
XLogP : 4.059 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.810000
Herb list :
Refrences & Litretures:
  
283.      Journal:'J. Bio. & Env. Sci'      Year:'2015'      Volume:'6'      Page:'187'      DOI:''      Title:'Identification of the volatile composition of Stachys lavandulifolia Vahl. and Salvia spinosa L. in Isfahan climatic conditions'
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)'
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'
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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