4-(2H3)methyl(2H3)-1,3-dioxolan-2-one

• ChemBase ID: 135915
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C1C(OC(=O)O1)C
• Canonical SMILES: CC1COC(=O)O1
• InChI: InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3
• InChIKey: RUOJZAUFBMNUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(^2H₃)-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-(^2H₃)methyl(^2H₃)-1,3-dioxolan-2-one
• Synonyms: 4-Methyl-1,3-dioxolan-2-one-d6; 1,2-Propylene-d6 carbonate; 5-(Methyl-d3)-1,3-dioxolan-2-one-4,4,5-d3; 1,2-Propylene-d6 Carbonate; 4-甲基-1,3-二氧戊环-2-酮-d6; 1,2-碳酸丙烯酯-d6

Database IDs

• CAS Number: 202480-74-8
• MDL Number: MFCD00142486
• PubChem SID: 162230186
• PubChem CID: 45040293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78688955
• LogD (pH = 7.4): 0.78688955
• Log P: 0.78688955
• Molar Refractivity: 21.4862 cm^3
• Polarizability: 8.946674 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 115-116°C/Oil Pump; 240 °C
• Density: 1.258 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.01 by atom % calculation
• Empirical Formula (Hill Notation): C4D6O3

DETAILS

Sigma Aldrich - 703230

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.