disodium 2-(carboxymethyl)-2-hydroxybutanedioate hydrate

• ChemBase ID: 158772
• Molecular Formular: C6H8Na2O8
• Molecular Mass: 254.10246
• Monoisotopic Mass: 254.00145578
• SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(CC(=O)O)O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: XNZQCYSOYHAYII-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(carboxymethyl)-2-hydroxybutanedioate hydrate
• IUPAC Traditional name: disodium 2-(carboxymethyl)-2-hydroxybutanedioate hydrate
• Synonyms: Citric acid disodium salt; Disodium hydrogen citrate sesquihydrate; Sodium citrate dibasic sesquihydrate; 枸橼酸氢二钠 倍半水合物; 柠檬酸 二钠盐; 柠檬酸二钠盐 倍半水合物

Database IDs

• CAS Number: 6132-05-4
• EC Number: 205-623-3
• Beilstein Number: 3770069
• PubChem SID: 162252908; 24886239
• PubChem CID: 71312684

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pH: 4.6-5.2 (25 °C, 50 mg/mL in H2O)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T)
• Grade: purum p.a.
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Linear Formula: HOC(COOH)(CH2COONa)2 · 1.5H2O

DETAILS

Sigma Aldrich - 71635

Packaging
1 kg in poly bottle
250 g in poly bottle