2,2-dimethyl-1,3-dioxolan-4-one

• ChemBase ID: 151297
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC1(OCC(=O)O1)C
• Canonical SMILES: O=C1COC(O1)(C)C
• InChI: InChI=1S/C5H8O3/c1-5(2)7-3-4(6)8-5/h3H2,1-2H3
• InChIKey: JKUCOZWILDFXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-dioxolan-4-one
• IUPAC Traditional name: 2,2-dimethyl-1,3-dioxolan-4-one
• Synonyms: 2,2-Dimethyl-1,3-dioxolan-4-one; 2,2-二甲基-1,3-二氧戊环-4-酮

Database IDs

• CAS Number: 4158-86-5
• MDL Number: MFCD03093984
• PubChem SID: 162245453; 24878532
• PubChem CID: 4460493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1645984
• LogD (pH = 7.4): 0.1645984
• Log P: 0.1645984
• Molar Refractivity: 26.5708 cm^3
• Polarizability: 10.756112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.989 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 541389

Packaging
5 g in glass bottle