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ScientificNameLabel
Alpha-ketocaproate
PHCD compound ID : 710
Chemical Names :
Alpha-ketocaproate
Molecular Formula : C6H10O3
Molecular Weight : 130.062994
More Details :
Names & Synonyms: 2-oxohexanoic acid , 2-oxidanylidenehexanoic acid , 2-ketohexanoic acid
Smiles: CCCCC(=O)C(=O)O
InChi : InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChi Key : InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N
PubChem ID : 159664
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.511720
Hydrogen bond donor count : 1 Electric dipole moment : 3.031
XLogP : 0.965 VDW volume : 133.430129
Molecular weight : 130.062994 HOMO-LUMO gap : 10.389000
Herb list :
Refrences & Litretures:
  
46.      Journal:'J. Agric. Food Chem'      Year:'2006'      Volume:'54'      Page:'8301'      DOI:'10.1021/jf0615451'      Title:'Metabolite Profiling of Wheat Grains (Triticum aestivum L.) from Organic and Conventional Agriculture'
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