[5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol

• ChemBase ID: 150939
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C1C(COCO1)(CO)CO
• Canonical SMILES: OCC1(CO)COCOC1
• InChI: InChI=1S/C6H12O4/c7-1-6(2-8)3-9-5-10-4-6/h7-8H,1-5H2
• InChIKey: ZTISUHQLYYPYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
• Synonyms: 1,3-Dioxane-5,5-dimethanol; 1,3-二环氧戊-5,5-甲醇

Database IDs

• CAS Number: 6228-25-7
• EC Number: 228-329-7
• MDL Number: MFCD00023826
• PubChem SID: 162245098; 24853183
• PubChem CID: 80373

CALCULATED PROPERTIES

• Acid pKa: 14.597337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5137575
• LogD (pH = 7.4): -1.5137576
• Log P: -1.5137575
• Molar Refractivity: 34.0706 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

• Melting Point: 58-60 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H12O4

DETAILS

Sigma Aldrich - 220620

Packaging
25 g in poly bottle