ethyl 2-oxo(3-13C)propanoate

• ChemBase ID: 135711
• Molecular Formular: C5H8O3
• Molecular Mass: 117.10787484
• Monoisotopic Mass: 117.05069895
• SMILES: CCOC(=O)C(=O)[13CH3]
• Canonical SMILES: CCOC(=O)C(=O)[13CH3]
• InChI: InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1
• InChIKey: XXRCUYVCPSWGCC-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo(3-^1^3C)propanoate
• IUPAC Traditional name: ethyl 2-oxo(3-^1^3C)propanoate
• Synonyms: Ethyl pyruvate-3-13C; 丙酮酸乙酯-3-13C

Database IDs

• CAS Number: 158612-88-5
• MDL Number: MFCD00144294
• PubChem SID: 162229984
• PubChem CID: 71309388

CALCULATED PROPERTIES

• Acid pKa: 16.90274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80190927
• LogD (pH = 7.4): 0.80190927
• Log P: 0.80190927
• Molar Refractivity: 27.5074 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58 °C
• Boiling Point: 144 °C
• Flash Point: 114.8 °F; 46 °C
• Mass Shift: M+1

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 3272 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 117.08 by atom % calculation
• Linear Formula: 13CH3COCO2C2H5

DETAILS

Sigma Aldrich - 676594

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.