sodium 2-hydroxybutanoate

• ChemBase ID: 109320
• Molecular Formular: C4H7NaO3
• Molecular Mass: 126.08635
• Monoisotopic Mass: 126.02928837
• SMILES: [Na+].CCC(O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC)O.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-2-3(5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: MOSCXNXKSOHVSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxybutanoate
• IUPAC Traditional name: sodium α-hydroxybutyrate; sodium 2-hydroxybutyrate
• Synonyms: β-HYDROXY-n-BUTYRIC ACID SODIUM SALT; (±)-2-Hydroxybutanoic acid sodium salt; 2-Hydroxybutyric acid sodium salt; Sodium 2-hydroxybutyrate; 2-Hydroxybutyric acid sodium salt; Sodium DL-2-hydroxybutyrate; DL-2-Hydroxybutyric acid sodium salt; (±)-2-羟基丁酸 钠盐; 2-羟基丁酸 钠盐; 2-羟基丁酸钠; 2-羟基丁酸 钠盐; DL-2-羟基基丁酸钠盐

Database IDs

• CAS Number: 19054-57-0; 5094-24-6
• EC Number: 225-812-4; 242-788-0
• MDL Number: MFCD00004565
• Beilstein Number: 4825104
• PubChem SID: 24853165; 24874709; 162096115
• PubChem CID: 23663641

CALCULATED PROPERTIES

• Acid pKa: 3.9899988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4683932
• LogD (pH = 7.4): -3.1140854
• Log P: 0.05069288
• Molar Refractivity: 34.2009 cm^3
• Polarizability: 9.2274685 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C(lit.); 153-157°C

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (NT); 97%; 97+%
• Grade: purum
• Linear Formula: C2H5CH(OH)CO2Na; CH3CH2CH(OH)COONa

DETAILS

MP Biomedicals - 05210609

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 220116

Packaging
5 g in glass bottle