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ScientificNameLabel
2-hydroxy-5-cyclohexen-1,4-dione
PHCD compound ID : 2997
Chemical Names :
2-hydroxy-5-cyclohexen-1,4-dione
Molecular Formula : C6H6O3
Molecular Weight : 126.031694
More Details :
Names & Synonyms:
Smiles: O=C1C=CC(=O)[C@H](C1)O
InChi : InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-2,6,9H,3H2/t6-/m0/s1
InChi Key : InChIKey=XPICONSWNKYRIK-LURJTMIESA-N
PubChem ID :
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.634898
Hydrogen bond donor count : 1 Electric dipole moment : 1.664
XLogP : -0.777 VDW volume : 118.437212
Molecular weight : 126.031694 HOMO-LUMO gap : 9.142000
Herb list :
Refrences & Litretures:
  
378.      Journal:'J. Agric. Food Chem'      Year:'1997'      Volume:'45'      Page:'459'      DOI:'10.1021/jf960105e'      Title:'Isolation and Identification of the Aroma Components from Saffron (Crocus sativus)'
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