1,4-dioxane-2,3-diol

• ChemBase ID: 81175
• Molecular Formular: C4H8O4
• Molecular Mass: 120.10392
• Monoisotopic Mass: 120.04225874
• SMILES: O1C(C(OCC1)O)O
• Canonical SMILES: OC1OCCOC1O
• InChI: InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
• InChIKey: YLVACWCCJCZITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2,3-diol
• IUPAC Traditional name: 1,4-dioxane-2,3-diol
• Synonyms: 2,3-Dihydroxy-1,4-dioxane; 1,4-Dioxane-2,3-diol; 1,4-Dioxane-2,3-diol; trans-2,3-Dihydroxy-1,4-dioxane; Glyoxal monoethylene acetal; trans-1,4-Dioxane-2,3-diol; 1,4-二噁烷-2,3-二醇; 乙二醛单乙二醇缩醛; 反式-2,3-二羟基-1,4-二氧杂环己烷; 反式-1,4-二噁烷-2,3-二醇

Database IDs

• CAS Number: 4845-50-5
• EC Number: 225-431-3
• MDL Number: MFCD00006572
• Beilstein Number: 104209
• PubChem SID: 24855510; 162068294
• PubChem CID: 96170

CALCULATED PROPERTIES

• Acid pKa: 10.35964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8224049
• LogD (pH = 7.4): -0.8228748
• 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

• Melting Point: 100-102°C; 91-95 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H8O4

DETAILS

Sigma Aldrich - 256242

Packaging
1, 10 g in glass bottle