cyclobutanecarbaldehyde

• ChemBase ID: 271741
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: O=CC1CCC1
• Canonical SMILES: O=CC1CCC1
• InChI: InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2
• InChIKey: INVYSLWXPIEDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanecarbaldehyde
• IUPAC Traditional name: cyclobutyral
• Synonyms: cyclobutanecarbaldehyde

Database IDs

• MDL Number: MFCD03789631
• PubChem SID: 164327651
• PubChem CID: 12431621

CALCULATED PROPERTIES

• Acid pKa: 16.514887
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84240294
• LogD (pH = 7.4): 0.84240294
• Log P: 0.84240294
• Molar Refractivity: 23.7185 cm^3
• Polarizability: 9.282628 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%