1,3-dioxane

• ChemBase ID: 107612
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C1COCOC1
• Canonical SMILES: C1CCOCO1
• InChI: InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
• InChIKey: VDFVNEFVBPFDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxane
• IUPAC Traditional name: 1,3-dioxane
• Synonyms: 1,3-DIOXANE; Formaldehyde trimethylene acetal; 1,3-Dioxane; 1,3-二氧杂环己烷; 1,3-二噁烷

Database IDs

• CAS Number: 505-22-6
• EC Number: 208-005-1
• MDL Number: MFCD00006566
• Beilstein Number: 102532
• PubChem SID: 24856860; 24866625; 162095099
• PubChem CID: 10450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07610966
• LogD (pH = 7.4): 0.07610966
• Log P: 0.07610966
• Molar Refractivity: 21.7619 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.); -45°C
• Boiling Point: 105°C; 105-106 °C(lit.)
• Flash Point: 41 °F; 5 °C
• Density: 1.032 g/ml; 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.); n20/D 1.419

Safety Information

• RTECS: JG8224000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1165
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22; R:11-19
• Safety Statements: 16; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1165 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Impurities: <3% 1,3,5-trioxane
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

MP Biomedicals - 05204333

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 283061

Packaging
5 g in glass bottle