sodium 3-methyl-2-oxobutanoate

• ChemBase ID: 111963
• Molecular Formular: C5H7NaO3
• Molecular Mass: 138.09705
• Monoisotopic Mass: 138.02928837
• SMILES: [Na+].CC(C)C(=O)C(=O)[O-]
• Canonical SMILES: CC(C(=O)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: WIQBZDCJCRFGKA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-methyl-2-oxobutanoate
• IUPAC Traditional name: potassium 3-methyl-2-oxobutanoate; sodium α-oxoisovalerate
• Synonyms: 3-METHYL-2-OXOBUTANOIC ACID SODIUM SALT; Sodium 3-methyl-2-oxobutyrate; α-Ketoisovaleric acid sodium salt; 3-Methyl-2-oxobutanoic acid sodium salt; 3-Methyl-2-oxobutyric acid sodium salt; Ketovaline sodium salt; Sodium 3-methyl-2-oxobutyrate; 3-Methyl-2-oxobutanoic acid sodium salt; Sodium 3-Methyl-2-oxobutanoate; Sodium Dimethylpyruvate; Sodium α-Ketoisovalerate; Sodium α-Oxoisovalerate; α-Keto Isovaleric Acid Sodium Salt; 3-甲基-2-氧代丁酸钠; 3-甲基-2-氧代丁酸 钠盐; α-酮异戊酸 钠盐; 3-Methyl-2-oxobutanoic acid 钠盐; 3-甲基-2-氧丁酸 钠盐; 3-甲基-2-氧代丁酸钠; 酮缬氨酸 钠盐

Database IDs

• CAS Number: 3715-29-5
• EC Number: 223-062-2
• MDL Number: MFCD00002581
• Beilstein Number: 4334552
• PubChem SID: 24851887; 162096885; 24885721
• PubChem CID: 2724059

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• Molar Refractivity: 38.0282 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3715856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8053445

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 190-194°C; 220-230 °C (dec.)(lit.); 225°C

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); 95%
• Grade: purum
• Linear Formula: (CH3)2CHCOCOONa

DETAILS

MP Biomedicals - 05221981

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 198994

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W386901

Packaging
1 sample in glass bottle
10 g in poly bottle

Toronto Research Chemicals - K193500

An α-keto ester derivative.