bis(13C)methyl (13C)carbonate

• ChemBase ID: 136008
• Molecular Formular: C3H6O3
• Molecular Mass: 93.05590451
• Monoisotopic Mass: 93.04175857
• SMILES: [13CH3]O[13C](=O)O[13CH3]
• Canonical SMILES: [13CH3]O[13C](=O)O[13CH3]
• InChI: InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3/i1+1,2+1,3+1
• InChIKey: IEJIGPNLZYLLBP-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^1^3C)methyl (^1^3C)carbonate
• IUPAC Traditional name: bis(^1^3C)methyl (^1^3C)carbonate
• Synonyms: Dimethyl carbonate-13C3; 碳酸二甲酯-13C3

Database IDs

• CAS Number: 1173019-06-1
• MDL Number: MFCD08702971
• PubChem SID: 162230279
• PubChem CID: 12230705

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(lit.)
• Boiling Point: 90 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 1.104 g/mL at 25 °C
• Mass Shift: M+3

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 % 13C
• Mol. Weight: mol wt 93.03 by atom % calculation
• Linear Formula: (13CH3O)2CO

DETAILS

Sigma Aldrich - 655945

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.