5-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 796980
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O1CC(CC1CO)O
• Canonical SMILES: OCC1OCC(C1)O
• InChI: InChI=1S/C5H10O3/c6-2-5-1-4(7)3-8-5/h4-7H,1-3H2
• InChIKey: WDMXOLOBWMBITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)oxolan-3-ol
• Synonyms: 5-(HydroxyMethyl)tetrahydrofuran-3-ol

Database IDs

• CAS Number: 58534-88-6

CALCULATED PROPERTIES

• Acid pKa: 14.200185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2476857
• LogD (pH = 7.4): -1.2476857
• Log P: -1.2476857
• Molar Refractivity: 27.8339 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%