1,4-dioxane-2,5-diol

• ChemBase ID: 151266
• Molecular Formular: C4H8O4
• Molecular Mass: 120.10392
• Monoisotopic Mass: 120.04225874
• SMILES: C1C(OCC(O1)O)O
• Canonical SMILES: OC1OCC(OC1)O
• InChI: InChI=1S/C4H8O4/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
• InChIKey: ATFVTAOSZBVGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2,5-diol
• IUPAC Traditional name: 1,4-dioxane-2,5-diol
• Synonyms: 1,4-Dioxane-2,5-diol; 2,5-Dihydroxy-1,4-dioxane; Hydroxyacetaldehyde dimer; Glycolaldehyde dimer; 1,4-Dioxane-2,5-diol; 1,4-二噁烷-2,5-二醇; 2,5-二羟基-1,4-二噁烷; 羟基乙醛二聚体; 乙醇醛二聚体

Database IDs

• CAS Number: 23147-58-2
• MDL Number: MFCD00012133
• Beilstein Number: 506029
• PubChem SID: 24873379; 24895276; 162245422
• PubChem CID: 186078

CALCULATED PROPERTIES

• Acid pKa: 11.375518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8223995
• LogD (pH = 7.4): -0.8224448
• Log P: -0.8223989
• Molar Refractivity: 24.1468 cm^3
• Polarizability: 10.188864 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Apperance: crystalline
• Melting Point: ~85 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%
• Grade: purum
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C4H8O4

DETAILS

Sigma Aldrich - G6805

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 50580

Other Notes
Component for the reversible reductive alkylation of amino groups in proteins1; Can generate covalent cross-links in proteins2