sodium 3-hydroxybutanoate

• ChemBase ID: 85748
• Molecular Formular: C4H7NaO3
• Molecular Mass: 126.08635
• Monoisotopic Mass: 126.02928837
• SMILES: [O-]C(=O)CC(O)C.[Na+]
• Canonical SMILES: [O-]C(=O)CC(O)C.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: NBPUSGBJDWCHKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxybutanoate
• IUPAC Traditional name: sodium 3-hydroxybutyrate
• Synonyms: (±)-3-Hydroxybutyric acid sodium salt; (±)-Sodium 3-hydroxybutyrate; (±)-3-Hydroxybutanoic acid sodium salt; DL-β-Hydroxybutyric acid sodium salt; DL-3-Hydroxybutyric acid sodium salt; Sodium 3-hydroxybutyrate; 3-Hydroxybutanoic Acid Sodium Salt; 3-Hydroxybutyric Acid Monosodium Salt; DL-β-Hydroxybutyric Acid Sodium Salt; Sodium 3-Hydroxybutyrate; Sodium Dl-β-hydroxybutyrate; Sodium β-Hydroxybutyrate; β-Hydroxybutyric Acid Sodium Salt; rac 3-Hydroxybutyric Acid Sodium Salt; sodium 3-hydroxybutanoate; (±)-3-羟基丁酸 钠盐; (±)-3-羟基丁酸钠; DL-β-羟基丁酸 钠盐; 3-羟基丁酸钠

Database IDs

• CAS Number: 150-83-4
• EC Number: 205-774-5
• MDL Number: MFCD00016716
• Beilstein Number: 4824866
• PubChem SID: 24895744; 24874713; 162072864
• PubChem CID: 23676771

CALCULATED PROPERTIES

• Acid pKa: 4.4062915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• Molar Refractivity: 34.3012 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: 161-167°C; 167-170 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98%; ≥99.0% (NT); 98%
• Linear Formula: CH3CH(OH)CH2COONa

DETAILS

Sigma Aldrich - H6501

包装
5, 25, 100 g in poly bottle

Sigma Aldrich - 54965

Packaging
10, 50 g in poly bottle

Toronto Research Chemicals - H833020

Optically active 3-hydroxybutyric acids are key intermediates of the biosynthesis and metabolism of fatty acids and exist widely in biological systems.

REFERENCES

• Freeman, J., et al.: Pediatrics, 102, 1358 (1998)
• Thio, L., et al.: Neurology, 54, 325 (1998)
• Rho, J., et al.: Epilepsia, 43, 358 (1998)