oxetan-3-ylmethanol

• ChemBase ID: 65404
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C1C(CO1)CO
• Canonical SMILES: OCC1COC1
• InChI: InChI=1S/C4H8O2/c5-1-4-2-6-3-4/h4-5H,1-3H2
• InChIKey: SWYHWLFHDVMLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-ylmethanol
• IUPAC Traditional name: oxetan-3-ylmethanol
• Synonyms: 3-Oxetanemethanol; Oxetan-3-ylmethanol

Database IDs

• CAS Number: 6246-06-6
• MDL Number: MFCD17015894
• PubChem SID: 162031143
• PubChem CID: 11521066

CALCULATED PROPERTIES

• Acid pKa: 15.325839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6832917
• LogD (pH = 7.4): -0.6832917
• Log P: -0.6832917
• Molar Refractivity: 21.8932 cm^3
• Polarizability: 8.717666 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%