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ScientificNameLabel
3-methylbutyl hexadecanoate
PHCD compound ID : 2164
Chemical Names :
3-methylbutyl hexadecanoate
Molecular Formula : C21H42O2
Molecular Weight : 326.318481
More Details :
Names & Synonyms: isopentyl hexadecanoate , hexadecanoic acid 3-methylbutyl ester , 3-methylbutyl hexadecanoate , palmitic acid isoamyl ester
Smiles: CCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChi : InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
InChi Key : InChIKey=NXBIDOXPIIWDMX-UHFFFAOYSA-N
PubChem ID : 3019031
Rotatable bond count : 18 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 10.573398
Hydrogen bond donor count : 0 Electric dipole moment : 1.632
XLogP : 9.749 VDW volume : 386.716131
Molecular weight : 326.318481 HOMO-LUMO gap : 11.875000
Herb list :
Refrences & Litretures:
  
257.      Journal:'J. Agric. Food Chem'      Year:'2012'      Volume:'60'      Page:'9097'      DOI:'10.1021/jf301800x'      Title:'Antioxidant Activities of Extracts from Teas Prepared from Medicinal Plants, Morus alba L., Camellia sinensis L., and Cudrania tricuspidata, and Their Volatile Components'
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