sodium 2-oxobutanoate hydrate

• ChemBase ID: 150202
• Molecular Formular: C4H7NaO4
• Molecular Mass: 142.08575
• Monoisotopic Mass: 142.02420299
• SMILES: CCC(=O)C(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)CC.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
• InChIKey: PVLJVKQSCAHPPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxobutanoate hydrate
• IUPAC Traditional name: sodium 2-oxobutanoate hydrate
• Synonyms: 2-Ketobutyric acid sodium salt hydrate; 2-酮丁酸 钠盐 水合物

Database IDs

• EC Number: 217-937-8
• MDL Number: MFCD00150778
• PubChem SID: 24870178; 162244363
• PubChem CID: 23696268

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.)

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

• Impurities: <5% corresponding acid
• Linear Formula: C2H5COCO2Na · xH2O

DETAILS

Sigma Aldrich - 464422

Packaging
5, 25 g in glass bottle