4-oxocyclohexane-1-carbaldehyde

• ChemBase ID: 796949
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=O)CCC(CC1)C=O
• Canonical SMILES: O=CC1CCC(=O)CC1
• InChI: InChI=1S/C7H10O2/c8-5-6-1-3-7(9)4-2-6/h5-6H,1-4H2
• InChIKey: SFNKUFOBKQJUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxocyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4-oxocyclohexane-1-carbaldehyde
• Synonyms: Cyclohexanone-4-carboxaldehyde

Database IDs

• CAS Number: 96184-81-5

CALCULATED PROPERTIES

• Acid pKa: 17.12597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5523225
• LogD (pH = 7.4): 0.5523225
• Log P: 0.5523225
• Molar Refractivity: 33.5619 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%