sodium 3,4-dicarboxy-3-hydroxybutanoate

• ChemBase ID: 151193
• Molecular Formular: C6H7NaO7
• Molecular Mass: 214.10535
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4-dicarboxy-3-hydroxybutanoate
• IUPAC Traditional name: sodium 3,4-dicarboxy-3-hydroxybutanoate
• Synonyms: Citric acid monosodium salt; Sodium citrate monobasic; Sodium dihydrogencitrate; Monosodium citrate; Sodium dihydrogen citrate; Sodium dihydrogen citrate; Sodium citrate monobasic; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 46.461 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.25 M at 20 °C, clear, colorless
• Melting Point: 211-212°C; 212 °C(lit.)
• Absorption Wavelength: λ: 260 nm Amax: 0.15; λ: 280 nm Amax: 0.05
• pH: 3.5-3.8 (25 °C, 50 mg/mL in H2O); 3.5-4.0 (25 °C, 0.25 M in H2O)

Safety Information

• RTECS: GE7950000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (T); ≥99.5% (T); 99%
• Grade: purum; purum p.a.
• Impurities: ≤0.001% heavy metals (as Pb); ≤0.2% water; insoluble matter, passes filter test
• Cation Traces: 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
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Quality Level: PREMIUM
• λ: 0.25 M in H2O
• Product Line: BioXtra
• Linear Formula: HOC(COONa)(CH2COOH)2

DETAILS

Sigma Aldrich - 234265

Packaging
1 kg in glass bottle
100 g in glass bottle