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ScientificNameLabel
Hexyl isobutyrate
PHCD compound ID : 4372
Chemical Names :
Hexyl isobutyrate , n-hexyl isobutyrate
Molecular Formula : C10H20O2
Molecular Weight : 172.14633
More Details :
Names & Synonyms: hexyl 2-methylpropanoate , 2-methylpropanoic acid hexyl ester , 2-methylpropionic acid hexyl ester
Smiles: CCCCCCOC(=O)C(C)C
InChi : InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
InChi Key : InChIKey=CYHBDKTZDLSRMY-UHFFFAOYSA-N
PubChem ID : 16872
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.543142
Hydrogen bond donor count : 0 Electric dipole moment : 1.931
XLogP : 3.275 VDW volume : 196.4603
Molecular weight : 172.14633 HOMO-LUMO gap : 11.762000
Herb list :
Refrences & Litretures:
  
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)'
853.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2005'      Volume:'8'      Page:'126'      DOI:'10.1080/0972060X.2005.10643431'      Title:'Essential oil Composition of Salvia macrosiphon Boiss. From Iran'
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