2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 149754
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC1(OCCO1)C
• Canonical SMILES: CC1(C)OCCO1
• InChI: InChI=1S/C5H10O2/c1-5(2)6-3-4-7-5/h3-4H2,1-2H3
• InChIKey: SIJBDWPVNAYVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 1,3-dioxolane, 2,2-dimethyl-
• Synonyms: Acetone ethylene acetal; Acetone ethylene ketal; 2,2-Dimethyl-1,3-dioxolane; 丙酮乙二醇缩酮; 丙酮缩乙二醇; 2,2-二甲基-1,3-二噁茂烷; 2,2-二甲基-1,3-二氧戊环

Database IDs

• CAS Number: 2916-31-6
• EC Number: 220-842-4
• MDL Number: MFCD00014106
• Beilstein Number: 102775
• PubChem SID: 162243916; 24893482
• PubChem CID: 76209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49374554
• LogD (pH = 7.4): 0.49374554
• Log P: 0.49374554
• Molar Refractivity: 26.7606 cm^3
• Polarizability: 10.614007 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93°C; 92-93 °C(lit.)
• Flash Point: 2 °C; 35.6 °F; 6°C(42°F)
• Density: 0.926 g/mL at 25 °C(lit.); 0.946
• Refractive Index: 1.3980; n20/D 1.398; n20/D 1.398(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16; 33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• 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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C5H10O2

DETAILS

Sigma Aldrich - D155624

Packaging
25 g in glass bottle

REFERENCES

• Reagent for the conversion, by exchange, of carbonyl compounds to their ethylene acetals: J. Am. Chem. Soc., 76, 1359 (1954).