sodium 3-hydroxybutanoate

• ChemBase编号: 85748
• 分子式: C4H7NaO3
• 平均质量: 126.08635
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: sodium 3-hydroxybutanoate
• IUPAC传统名: sodium 3-hydroxybutyrate
• 别名: (±)-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; (±)-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

登记号

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

理论计算性质

• Acid pKa: 4.4062915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• 摩尔折射率: 34.3012 cm^3
• 极化性: 9.2274685 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161-167°C; 167-170 °C

安全信息

• 保存注意事项: Hygroscopic
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~98%; ≥99.0% (NT); 98%
• 线性分子式: CH3CH(OH)CH2COONa

详细说明

Sigma Aldrich - H6501

包装
5, 25, 100 g in poly bottle

Sigma Aldrich - 54965

包装
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.

参考文献

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