sodium 3,4-dicarboxy-3-hydroxybutanoate

• ChemBase编号: 151193
• 分子式: C6H7NaO7
• 平均质量: 214.10535
• 单一同位素质量: 214.00894685
• SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[Na+]
• Canonical SMILES: [O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[Na+]
• InChI: InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1
• InChIKey: HWPKGOGLCKPRLZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3,4-dicarboxy-3-hydroxybutanoate
• IUPAC传统名: sodium 3,4-dicarboxy-3-hydroxybutanoate
• 别名: 柠檬酸 单钠盐; 柠檬酸钠 一元; 柠檬酸二氢钠; 柠檬酸二氢钠; 柠檬酸单钠; Citric acid monosodium salt; Sodium citrate monobasic; Sodium dihydrogencitrate; Monosodium citrate; Sodium dihydrogen citrate; Sodium dihydrogen citrate; Sodium citrate monobasic

登记号

• CAS号: 18996-35-5
• EC号: 242-734-6
• MDL号: MFCD00013067
• Beilstein号: 3920246
• PubChem SID: 24854034; 24886204; 24855107; 24886203; 162245350
• PubChem CID: 23666341

理论计算性质

• Acid pKa: 3.0479515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• 摩尔折射率: 46.461 cm^3
• 极化性: 14.359511 Å^3
• 极化表面积: 134.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.25 M at 20 °C, clear, colorless
• 熔点: 211-212°C; 212 °C(lit.)
• 紫外吸收波长: λ: 260 nm Amax: 0.15; λ: 280 nm Amax: 0.05
• pH值: 3.5-3.8 (25 °C, 50 mg/mL in H2O); 3.5-4.0 (25 °C, 0.25 M in H2O)

安全信息

• RTECS编号: GE7950000
• 德国WGK号: 1
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99%; ≥99.0% (T); ≥99.5% (T); 99%
• 级别: purum; purum p.a.
• 杂质: ≤0.001% heavy metals (as Pb); ≤0.2% water; insoluble matter, passes filter test
• 痕量阳离子: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤10 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• 产品质量级别: PREMIUM
• λ: 0.25 M in H2O
• 产品线: BioXtra
• 线性分子式: HOC(COONa)(CH2COOH)2

详细说明

Sigma Aldrich - 234265

包装
1 kg in glass bottle
100 g in glass bottle