[5-(hydroxymethyl)oxolan-2-yl]methanol

• ChemBase ID: 162312
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C1(CCC(O1)CO)CO
• Canonical SMILES: OCC1CCC(O1)CO
• InChI: InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2
• InChIKey: YCZZQSFWHFBKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)oxolan-2-yl]methanol
• IUPAC Traditional name: 2,5-tetrahydrofurandimethanol
• Synonyms: 2,5-Anhydro-3,4-dideoxyhexitol; Tetrahydro-2,5-furandimethanol; NSC 40741; 2,5-Bishydroxymethyl Tetrahydrofuran

Database IDs

• CAS Number: 104-80-3
• PubChem SID: 162256447
• PubChem CID: 97792

CALCULATED PROPERTIES

• Acid pKa: 14.375458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73032296
• LogD (pH = 7.4): -0.730323
• Log P: -0.73032296
• Molar Refractivity: 32.4785 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil
• Boiling Point: 105°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere