1,3-dioxan-5-ol

• ChemBase ID: 123394
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: O1COCC(O)C1
• Canonical SMILES: OC1COCOC1
• InChI: InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2
• InChIKey: VCKSNYNNVSOWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxan-5-ol
• IUPAC Traditional name: 1,3-dioxan-5-ol
• Synonyms: 1,3-dioxan-5-ol

Database IDs

• CAS Number: 4740-78-7
• MDL Number: MFCD00014645
• PubChem SID: 162217747
• PubChem CID: 78475

CALCULATED PROPERTIES

• Acid pKa: 13.669879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61418504
• LogD (pH = 7.4): -0.6141853
• Log P: -0.61418504
• Molar Refractivity: 22.859 cm^3
• Polarizability: 9.476023 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%