cyclooctanecarbaldehyde

• ChemBase ID: 285353
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=CC1CCCCCCC1
• Canonical SMILES: O=CC1CCCCCCC1
• InChI: InChI=1S/C9H16O/c10-8-9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
• InChIKey: IGGUWVNICWZJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctanecarbaldehyde
• IUPAC Traditional name: cyclooctanecarbaldehyde
• Synonyms: cyclooctanecarbaldehyde

Database IDs

• CAS Number: 6688/11/5
• MDL Number: MFCD00001747
• PubChem SID: 180670884
• PubChem CID: 81190

CALCULATED PROPERTIES

• Acid pKa: 18.76192
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6206775
• LogD (pH = 7.4): 2.6206775
• Log P: 2.6206775
• Molar Refractivity: 42.1225 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%; 97%