sodium 2-oxobutanoate

• ChemBase ID: 144569
• Molecular Formular: C4H5NaO3
• Molecular Mass: 124.07047
• Monoisotopic Mass: 124.0136383
• SMILES: CCC(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)CC.[Na+]
• InChI: InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: SUAMAHKUSIHRMR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxobutanoate
• IUPAC Traditional name: sodium 2-oxobutanoate
• Synonyms: 2-Oxobutanoic acid sodium salt; 2-Oxobutyric acid sodium salt; Sodium α-ketobutyrate; Sodium 2-oxobutyrate; Sodium 2-oxobutanoate; α-酮丁酸钠; 2-Oxobutanoic acid 钠盐; 2-氧代丁酸 钠盐; 2-羰基丁酸钠盐

Database IDs

• CAS Number: 2013-26-5
• EC Number: 217-937-8
• MDL Number: MFCD00064194
• Beilstein Number: 3631701
• PubChem SID: 162238781; 24886885; 24896198
• PubChem CID: 23673454

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

• Apperance: white powder

Safety Information

• RTECS: ET5955900
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT); 95+%
• Linear Formula: CH3CH2COCOONa

DETAILS

Sigma Aldrich - K0875

Application
Substrate for the determination of lactate dehydrogenase isoenzymes.1
Packaging
5, 25 g in poly bottle

Sigma Aldrich - 75825

Application
Substrate for the determination of lactate dehydrogenase isoenzymes.1