Skip Navigation Links
ScientificNameLabel
flavesone
PHCD compound ID : 4559
Chemical Names :
flavesone
Molecular Formula : C14H20O4
Molecular Weight : 252.136159
More Details :
Names & Synonyms: 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione , 2,2,4,4-tetramethyl-6-(2-methyl-1-oxopropyl)cyclohexane-1,3,5-trione , 6-isobutyryl-2,2,4,4-tetramethyl-cyclohexane-1,3,5-trione
Smiles: CC(C(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C
InChi : InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChi Key : InChIKey=ZEOCEPNBYPGWGS-UHFFFAOYSA-N
PubChem ID : 15800949
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 10.142159
Hydrogen bond donor count : 0 Electric dipole moment : 1.460
XLogP : 0.396 VDW volume : 262.958857
Molecular weight : 252.136159 HOMO-LUMO gap : 10.036000
Herb list :
Refrences & Litretures:
  
698.      Journal:'Journal of Essential Oil Research'      Year:'2015'      Volume:'27'      Page:'465'      DOI:'10.1080/10412905.2015.1065773'      Title:'Chemical composition of essential oils of leaves and flowers from five cultivars of myrtle (Myrtus communis L.)'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us