(2H4)-1,3-dioxolan-2-one

• ChemBase ID: 135440
• Molecular Formular: C3H4O3
• Molecular Mass: 88.06206
• Monoisotopic Mass: 88.01604399
• SMILES: C1COC(=O)O1
• Canonical SMILES: O=C1OCCO1
• InChI: InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2
• InChIKey: KMTRUDSVKNLOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)-1,3-dioxolan-2-one
• IUPAC Traditional name: (^2H₄)-1,3-dioxolan-2-one
• Synonyms: 1,3-Dioxolan-2-one-d4; Deuterated ethylene carbonate; Ethylene carbonate-d4; 碳酸乙烯酯-d4

Database IDs

• CAS Number: 362049-63-6
• MDL Number: MFCD01861595
• PubChem SID: 162229714
• PubChem CID: 45039094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37031454
• LogD (pH = 7.4): 0.37031454
• Log P: 0.37031454
• Molar Refractivity: 17.0674 cm^3
• Polarizability: 7.1503153 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C
• Boiling Point: 246 °C
• Density: 1.379 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 92.05 by atom % calculation
• Empirical Formula (Hill Notation): C3D4O3

DETAILS

Sigma Aldrich - 573019

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.