[5-(hydroxymethyl)-1,4-dioxan-2-yl]methanol

• ChemBase ID: 162309
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C1(OCC(OC1)CO)CO
• Canonical SMILES: OCC1OCC(OC1)CO
• InChI: InChI=1S/C6H12O4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2
• InChIKey: WHRYYSSZMQDPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-1,4-dioxan-2-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-1,4-dioxan-2-yl]methanol
• Synonyms: 1,4-Dioxane-2,5-dimethanol; p-Dioxane-2,5-dimethanol; Bis(2,5-hydroxymethyl)dioxane(Mixture of Diastereomers)

Database IDs

• CAS Number: 14236-12-5
• PubChem SID: 162256444
• PubChem CID: 545145

CALCULATED PROPERTIES

• Acid pKa: 14.301847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3546209
• LogD (pH = 7.4): -1.3546209
• Log P: -1.3546209
• Molar Refractivity: 34.012 cm^3
• Polarizability: 13.797927 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B445300

A component in beef flavoring. A derivative of dioxane.

REFERENCES

• Defaye, J., et al.: Bull. Soc. Chim. Fr., 999 (1964)
• Nemoto, H., et al.: J. Med. Chem., 38, 1673 (1964)