[3-(hydroxymethyl)oxetan-3-yl]methanol

• ChemBase ID: 65369
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C1(COC1)(CO)CO
• Canonical SMILES: OCC1(CO)COC1
• InChI: InChI=1S/C5H10O3/c6-1-5(2-7)3-8-4-5/h6-7H,1-4H2
• InChIKey: QSGREIXRTDCBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)oxetan-3-yl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)oxetan-3-yl]methanol
• Synonyms: 3,3-Oxetanedimethanol; oxetane-3,3-diyldimethanol; [3-(hydroxymethyl)oxetan-3-yl]methanol

Database IDs

• CAS Number: 2754-18-9
• MDL Number: MFCD00463708
• PubChem SID: 162031108
• PubChem CID: 529229

CALCULATED PROPERTIES

• Acid pKa: 14.597636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.576883
• LogD (pH = 7.4): -1.576883
• Log P: -1.576883
• Molar Refractivity: 28.2176 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.359
• Hydrophobicity(logP): -2.443

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%