[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

• ChemBase ID: 53274
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: [C@H]1(CC[C@@H](O1)CO)CO
• Canonical SMILES: OC[C@@H]1CC[C@@H](O1)CO
• InChI: InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+
• InChIKey: YCZZQSFWHFBKMU-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol; [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
• IUPAC Traditional name: [(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol; [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
• Synonyms: 2,5-Dihydroxymethyl tetrahydrofuran; ((2R,5S)-Tetrahydrofuran-2,5-diyl)dimethanol

Database IDs

• CAS Number: 104-80-3; 2144-40-3
• MDL Number: MFCD03703415
• PubChem SID: 162058037
• PubChem CID: 12886254

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%