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ScientificNameLabel
ethyl levulinate
PHCD compound ID : 4721
Chemical Names :
ethyl levulinate
Molecular Formula : C7H12O3
Molecular Weight : 144.078644
More Details :
Names & Synonyms: ethyl 4-oxopentanoate , 4-oxopentanoic acid ethyl ester , ethyl 4-oxidanylidenepentanoate , 4-ketovaleric acid ethyl ester
Smiles: CCOC(=O)CCC(=O)C
InChi : InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChi Key : InChIKey=GMEONFUTDYJSNV-UHFFFAOYSA-N
PubChem ID : 10883
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.373888
Hydrogen bond donor count : 0 Electric dipole moment : 1.095
XLogP : 0.299 VDW volume : 150.726114
Molecular weight : 144.078644 HOMO-LUMO gap : 11.103000
Herb list :
Refrences & Litretures:
  
749.      Journal:'J. Agric. food Chem'      Year:'1983'      Volume:'31'      Page:'38'      DOI:'10.1021/jf00115a010'      Title:'Composition of the Essential Oil of Alfalfa'
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