(2H5)ethyl (2H3)methyl carbonate

• ChemBase ID: 136546
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: CCOC(=O)OC
• Canonical SMILES: CCOC(=O)OC
• InChI: InChI=1S/C4H8O3/c1-3-7-4(5)6-2/h3H2,1-2H3
• InChIKey: JBTWLSYIZRCDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl (^2H₃)methyl carbonate
• IUPAC Traditional name: (^2H₅)ethyl (^2H₃)methyl carbonate
• Synonyms: Ethyl-d5 methyl-d3 carbonate

Database IDs

• CAS Number: 1313734-97-2
• MDL Number: MFCD19687009
• PubChem SID: 162230816
• PubChem CID: 71309906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8986474
• LogD (pH = 7.4): 0.8986474
• Log P: 0.8986474
• Molar Refractivity: 23.785 cm^3
• Polarizability: 9.64128 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 26 °C; 78.8 °F
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 111.99 by atom % calculation
• Linear Formula: CD3CD2OCOOCD3

DETAILS

Sigma Aldrich - 736708

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.