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2,2,6-Trimethylcyclohexanone
PHCD compound ID : 3618
Chemical Names :
2,2,6-Trimethylcyclohexanone
Molecular Formula : C9H16O1
Molecular Weight : 140.120115
More Details :
Names & Synonyms: 2,2,6-trimethylcyclohexanone , 2,2,6-trimethyl-1-cyclohexanone , 2,2,6-trimethylcyclohexan-1-one
Smiles: C[C@H]1CCCC(C1=O)(C)C
InChi : InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m0/s1
InChi Key : InChIKey=ZPVOLGVTNLDBFI-ZETCQYMHSA-N
PubChem ID : 17000
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.557113
Hydrogen bond donor count : 0 Electric dipole moment : 3.026
XLogP : 1.707 VDW volume : 158.01763
Molecular weight : 140.120115 HOMO-LUMO gap : 10.652000
Herb list :
Refrences & Litretures:
  
505.      Journal:'Microchemical Journal'      Year:'2009'      Volume:'93'      Page:'140'      DOI:'10.1016/j.microc.2009.05.011'      Title:'Evolution of Brassica rapa var. rapa L. volatile composition by HS-SPME and GC/IT-MS'
618.      Journal:'Chemistry of Natural Compounds'      Year:'2012'      Volume:'48'      Page:'506'      DOI:''      Title:'CHEMICAL COMPOSITION OF THE ESSENTIAL OIL OF Urtica dioica'
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