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5,5-dimethyl-2-cyclohexen-1,4-dione
PHCD compound ID : 2995
Chemical Names :
5,5-dimethyl-2-cyclohexen-1,4-dione
Molecular Formula : C8H10O2
Molecular Weight : 138.06808
More Details :
Names & Synonyms: 5,5-dimethylcyclohex-2-ene-1,4-dione , 5,5-dimethylcyclohex-2-ene-1,4-quinone
Smiles: O=C1C=CC(=O)C(C1)(C)C
InChi : InChI=1S/C8H10O2/c1-8(2)5-6(9)3-4-7(8)10/h3-4H,5H2,1-2H3
InChi Key : InChIKey=UMZMJSKQALIZJH-UHFFFAOYSA-N
PubChem ID : 13139338
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.202527
Hydrogen bond donor count : 0 Electric dipole moment : 0.768
XLogP : 0.052 VDW volume : 144.238954
Molecular weight : 138.06808 HOMO-LUMO gap : 9.069000
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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