sodium 2-oxo(1,2,3,4-13C4)butanoate hydrate

• ChemBase ID: 143234
• Molecular Formular: C4H7NaO4
• Molecular Mass: 146.05636935
• Monoisotopic Mass: 146.03762234
• SMILES: [13CH3][13CH2][13C](=O)[13C](=O)[O-].O.[Na+]
• Canonical SMILES: [O-][13C](=O)[13C](=O)[13CH2][13CH3].O.[Na+]
• InChI: InChI=1S/C4H6O3.Na.H2O/c1-2-3(5)4(6)7;;/h2H2,1H3,(H,6,7);;1H2/q;+1;/p-1/i1+1,2+1,3+1,4+1
• InChIKey: PVLJVKQSCAHPPR-QLLNYKDXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(1,2,3,4-^1^3C₄)butanoate hydrate
• IUPAC Traditional name: sodium 2-oxo(1,2,3,4-^1^3C₄)butanoate hydrate
• Synonyms: Sodium α-ketobutyrate-13C4,3,3-d2; 2-Ketobutyric acid-13C4,3,3-d2 sodium salt hydrate

Database IDs

• MDL Number: MFCD04118215
• PubChem SID: 24881969; 162237455
• PubChem CID: 71310904

CALCULATED PROPERTIES

• Acid pKa: 3.1869864
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• Molar Refractivity: 33.4537 cm^3
• Polarizability: 8.698996 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 130.05 by atom % calculation
• Linear Formula: 13CH313CD213CO13CO2Na · xH2O

DETAILS

Sigma Aldrich - 607541

Packaging
100 mg in glass bottle
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.