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ScientificNameLabel
Hexyl caprylate
PHCD compound ID : 1572
Chemical Names :
Hexyl caprylate , Hexyl octanoate
Molecular Formula : C14H28O2
Molecular Weight : 228.20893
More Details :
Names & Synonyms: hexyl octanoate , octanoic acid hexyl ester , caprylic acid hexyl ester
Smiles: CCCCCCCC(=O)OCCCCCC
InChi : InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChi Key : InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N
PubChem ID : 14228
Rotatable bond count : 12 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 10.699274
Hydrogen bond donor count : 0 Electric dipole moment : 2.034
XLogP : 5.827 VDW volume : 265.644238
Molecular weight : 228.20893 HOMO-LUMO gap : 11.896000
Herb list :
Refrences & Litretures:
  
174.      Journal:'Agric. Bioi. Chern'      Year:'1983'      Volume:'47'      Page:'2495'      DOI:'10.1080/00021369.1983.10865983'      Title:'Volatile Components of Quince Fruit (Cydonia oblonga Mill.)'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
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'
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'
924.      Journal:'Phytochemistry 66 (2005) 1499'      Year:'2005'      Volume:'66'      Page:'1499'      DOI:'10.1016/j.phytochem.2005.04.025'      Title:'A chemical investigation by headspace SPME and GC–MS of volatile and semi-volatile terpenes in various olibanum samples'
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