cyclohexane-1,4-dicarbaldehyde

• ChemBase ID: 797859
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(CCC(CC1)C=O)C=O
• Canonical SMILES: O=CC1CCC(CC1)C=O
• InChI: InChI=1S/C8H12O2/c9-5-7-1-2-8(6-10)4-3-7/h5-8H,1-4H2
• InChIKey: QWKLKVRIQGSSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-dicarbaldehyde
• IUPAC Traditional name: cyclohexane-1,4-dicarbaldehyde
• Synonyms: Cyclohexane-1,4-dicarbaldehyde

Database IDs

• CAS Number: 33424-83-8

CALCULATED PROPERTIES

• Acid pKa: 18.211061
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7956685
• LogD (pH = 7.4): 0.7956685
• Log P: 0.7956685
• Molar Refractivity: 38.235 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%