3-(hydroxymethyl)cyclobutan-1-one

• ChemBase ID: 63609
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1(CC(=O)C1)CO
• Canonical SMILES: OCC1CC(=O)C1
• InChI: InChI=1S/C5H8O2/c6-3-4-1-5(7)2-4/h4,6H,1-3H2
• InChIKey: NPBDXRSQLIOUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(hydroxymethyl)cyclobutan-1-one
• Synonyms: 3-(Hydroxymethyl)cyclobutanone

Database IDs

• CAS Number: 183616-18-4
• MDL Number: MFCD11100969
• PubChem SID: 162029348
• PubChem CID: 45480375

CALCULATED PROPERTIES

• Acid pKa: 15.43369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47264886
• LogD (pH = 7.4): -0.47264886
• Log P: -0.47264886
• Molar Refractivity: 25.4457 cm^3
• Polarizability: 9.936498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%