bis(1,2-13C2)ethyl (13C)carbonate

• ChemBase ID: 135966
• Molecular Formular: C5H10O3
• Molecular Mass: 123.09437419
• Monoisotopic Mass: 123.07976837
• SMILES: [13CH3][13CH2]O[13C](=O)O[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2]O[13C](=O)O[13CH2][13CH3]
• InChI: InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3/i1+1,2+1,3+1,4+1,5+1
• InChIKey: OIFBSDVPJOWBCH-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,2-^1^3C₂)ethyl (^1^3C)carbonate
• IUPAC Traditional name: bis(1,2-^1^3C₂)ethyl (^1^3C)carbonate
• Synonyms: Diethyl carbonate-13C5; 碳酸二乙酯-13C5

Database IDs

• CAS Number: 1078126-79-0
• MDL Number: MFCD08702957
• PubChem SID: 162230237
• PubChem CID: 71309515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2554554
• LogD (pH = 7.4): 1.2554554
• Log P: 1.2554554
• Molar Refractivity: 28.5336 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.)
• Boiling Point: 126-128 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 1.015 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2366
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-23-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2366 3/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 123.00 by atom % calculation
• Linear Formula: (13C2H5O)213CO

DETAILS

Sigma Aldrich - 652539

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.