2-oxocyclohexane-1-carbaldehyde

• ChemBase ID: 71657
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=O)C(C=O)CCCC1
• Canonical SMILES: O=CC1CCCCC1=O
• InChI: InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5-6H,1-4H2
• InChIKey: BPPPUFSZQDCMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocyclohexane-1-carbaldehyde
• IUPAC Traditional name: 2-oxocyclohexane-1-carbaldehyde
• Synonyms: 2-Oxocyclohexanecarbaldehyde

Database IDs

• CAS Number: 53983-62-3
• MDL Number: MFCD07779370
• PubChem SID: 162037118
• PubChem CID: 12197585

CALCULATED PROPERTIES

• Acid pKa: 7.0714664
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0528533
• LogD (pH = 7.4): 0.5759103
• Log P: 1.0642569
• Molar Refractivity: 33.6137 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT