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ScientificNameLabel
Butyric acid hexadecyl ester
PHCD compound ID : 3370
Chemical Names :
Butyric acid hexadecyl ester
Molecular Formula : C20H40O2
Molecular Weight : 312.302831
More Details :
Names & Synonyms: hexadecyl butanoate , butanoic acid hexadecyl ester , butyric acid cetyl ester
Smiles: CCCCCCCCCCCCCCCCOC(=O)CCC
InChi : InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3
InChi Key : InChIKey=NJVKAQGGBANCKG-UHFFFAOYSA-N
PubChem ID : 522033
Rotatable bond count : 18 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 10.594481
Hydrogen bond donor count : 0 Electric dipole moment : 1.784
XLogP : 9.241 VDW volume : 369.420146
Molecular weight : 312.302831 HOMO-LUMO gap : 11.853000
Herb list :
Refrences & Litretures:
  
459.      Journal:'Flavour Fragr. J'      Year:'2007'      Volume:'22'      Page:'148'      DOI:'10.1002/ffj.1773'      Title:'Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation'
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