cycloheptanecarbaldehyde

• ChemBase ID: 283086
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=CC1CCCCCC1
• Canonical SMILES: O=CC1CCCCCC1
• InChI: InChI=1S/C8H14O/c9-7-8-5-3-1-2-4-6-8/h7-8H,1-6H2
• InChIKey: UGBFRCHGZFHSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptanecarbaldehyde
• IUPAC Traditional name: cycloheptanecarbaldehyde
• Synonyms: cycloheptanecarbaldehyde

Database IDs

• MDL Number: MFCD03412495
• PubChem SID: 180668617
• PubChem CID: 77961

CALCULATED PROPERTIES

• Acid pKa: 16.531921
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1761088
• LogD (pH = 7.4): 2.1761088
• Log P: 2.1761088
• Molar Refractivity: 37.5215 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%