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2,2-dimethyl-4-oxocyclohexan-1-carboxaldehyde
PHCD compound ID : 3001
Chemical Names :
2,2-dimethyl-4-oxocyclohexan-1-carboxaldehyde
Molecular Formula : C9H14O2
Molecular Weight : 154.09938
More Details :
Names & Synonyms: 2,2-dimethyl-4-oxo-cyclohexanecarbaldehyde , 2,2-dimethyl-4-oxo-1-cyclohexanecarboxaldehyde , 2,2-dimethyl-4-oxocyclohexane-1-carbaldehyde , 2,2-dimethyl-4-oxidanylidene-cyclohexane-1-carbaldehyde , 4-keto-2,2-dimethyl-cyclohexanecarbaldehyde
Smiles: O=C[C@H]1CCC(=O)CC1(C)C
InChi : InChI=1S/C9H14O2/c1-9(2)5-8(11)4-3-7(9)6-10/h6-7H,3-5H2,1-2H3/t7-/m1/s1
InChi Key : InChIKey=DBDYPHSPNUJMTB-SSDOTTSWSA-N
PubChem ID : 15715942
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.197553
Hydrogen bond donor count : 0 Electric dipole moment : 0.971
XLogP : 1.289 VDW volume : 164.171398
Molecular weight : 154.09938 HOMO-LUMO gap : 10.681000
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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