5-(hydroxymethyl)oxolan-2-one

• ChemBase ID: 796343
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O1C(=O)CCC1CO
• Canonical SMILES: OCC1CCC(=O)O1
• InChI: InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2
• InChIKey: NSISJFFVIMQBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)oxolan-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)oxolan-2-one
• Synonyms: 5-(HydroxyMethyl)dihydrofuran-2(3H)-one

Database IDs

• CAS Number: 10374-51-3

CALCULATED PROPERTIES

• Acid pKa: 14.652552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.48078364
• LogD (pH = 7.4): -0.48078367
• Log P: -0.48078364
• Molar Refractivity: 26.2706 cm^3
• Polarizability: 10.689573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%