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Acetocyclohexane dione
PHCD compound ID : 3091
Chemical Names :
Acetocyclohexane dione
Molecular Formula : C8H10O3
Molecular Weight : 154.062994
More Details :
Names & Synonyms: 2-acetylcyclohexane-1,3-dione , 2-ethanoylcyclohexane-1,3-dione , 2-acetylcyclohexane-1,3-quinone
Smiles: CC(=O)C1C(=O)CCCC1=O
InChi : InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
InChi Key : InChIKey=CHNXDYRMRBQOEF-UHFFFAOYSA-N
PubChem ID : 138104
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.542804
Hydrogen bond donor count : 0 Electric dipole moment : 1.423
XLogP : -0.937 VDW volume : 153.029181
Molecular weight : 154.062994 HOMO-LUMO gap : 10.611000
Herb list :
Refrences & Litretures:
  
402.      Journal:'Food Chemistry'      Year:'2007'      Volume:'102'      Page:'898'      DOI:'10.1016/j.foodchem.2006.06.035'      Title:'Chemical and biological characteristics of Cuminum cyminum and Rosmarinus officinalis essential oils'
403.      Journal:'Jundishapur J Nat Pharm Prod'      Year:'2012'      Volume:'7'      Page:'50'      DOI:''      Title:'Chemical Composition and Antifungal Activity of Cuminum cyminum L. Essential Oil From Alborz Mountain Against Aspergillus species'
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