bis(2H3)methyl carbonate

• ChemBase ID: 135663
• Molecular Formular: C3H6O3
• Molecular Mass: 90.07794
• Monoisotopic Mass: 90.03169405
• SMILES: COC(=O)OC
• Canonical SMILES: COC(=O)OC
• InChI: InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3
• InChIKey: IEJIGPNLZYLLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl carbonate
• IUPAC Traditional name: bis(^2H₃)methyl carbonate
• Synonyms: Dimethyl-d6 carbonate; 二甲基-d6 碳酸酯

Database IDs

• CAS Number: 108481-44-3
• MDL Number: MFCD01073488
• PubChem SID: 162229936
• PubChem CID: 51341918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5418395
• LogD (pH = 7.4): 0.5418395
• Log P: 0.5418395
• Molar Refractivity: 19.0364 cm^3
• Polarizability: 7.834368 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-4 °C
• Boiling Point: 90 °C
• Flash Point: 16 °C; 60.8 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1161
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 9-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1161 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 96.06 (atom % calculation)
• Linear Formula: (CD3O)2CO

DETAILS

Sigma Aldrich - 697451

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.