1,3-dioxolane

• ChemBase ID: 127122
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: O1CCOC1
• Canonical SMILES: C1OCCO1
• InChI: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
• InChIKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxolane
• IUPAC Traditional name: dioxolane
• Synonyms: 1,3-dioxolane; formal glycol; Dioxolane; Ethylene glycol methylene ether; Formaldehyde ethylene acetal; 1,3-Dioxolane; 乙二醇亚甲基醚; 乙二醇缩甲醛; 1,3-二氧戊环; 1,3-二噁烷

Database IDs

• CAS Number: 646-06-0
• EC Number: 211-463-5
• MDL Number: MFCD00003207
• Beilstein Number: 102453
• PubChem SID: 24851119; 24856190; 162221445
• PubChem CID: 138198; 12586
• Chemspider ID: 121835
• Wikipedia Title: Dioxolane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.016149925
• LogD (pH = 7.4): 0.016149925
• Log P: 0.016149925
• Molar Refractivity: 16.8965 cm^3
• Polarizability: 6.9655714 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -95 °C(lit.); -95°C; -95°C
• Boiling Point: 74-75°C; 75°C; 75-76 °C/1.013 hPa
• Flash Point: 1°C(34°F); 26.6 °F; -3 °C
• Auto Ignition Point: 525 °F
• Density: 1.06; 1.06 g/cm^3; 1.06 g/mL at 25 °C(lit.)
• Refractive Index: 1.4000; n20/D 1.401; n20/D 1.401(lit.)
• Vapor Pressure: 70 mmHg ( 20 °C)
• Vapor Density: 2.6 (vs air)

Safety Information

• RTECS: JH6760000
• European Hazard Symbols: Flammable (F)
• UN Number: 1166; UN1166
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H303-H333
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1166 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%; 99.5%, stab.; 99.8%
• Grade: anhydrous; purum; ReagentPlus®
• Evaporation Residue: <0.0005%
• Impurities: <0.003% water; <0.005% water(100 mL pkg)
• Contains: ~75 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C3H6O2

DETAILS

Sigma Aldrich - 271020

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 184497

Packaging
1, 4 L in glass bottle
500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Useful solvent for polymers and in synthesis.
• Protected form of formaldehyde. For use in the Mannich reaction, see: Chem. Pharm. Bull., 42, 1676 (1994).
• In the presence of FeSO₄, effects homolytic alkylation of pyridine to give predominantly 2-(4-pyridyl)-1,3-dioxolane: Zh. Org. Khim., 21, 193 (1985).