tetrasodium bis(3-carboxy-3-hydroxypentanedioate) trihydrate

• ChemBase ID: 151668
• Molecular Formular: C12H18Na4O17
• Molecular Mass: 526.2202
• Monoisotopic Mass: 526.01347624
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C6H8O7.4Na.3H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*1H2/q;;4*+1;;;/p-4
• InChIKey: HGPVLOQNBSHYEI-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium bis(3-carboxy-3-hydroxypentanedioate) trihydrate
• IUPAC Traditional name: tetrasodium bis(3-carboxy-3-hydroxypentanedioate) trihydrate
• Synonyms: Citric acid disodium salt sesquihydrate; Citric acid disodium salt; Di-Sodium hydrogen citrate sesquihydrate; Disodium hydrogen citrate sesquihydrate; Sodium citrate dibasic sesquihydrate; Sodium hydrogencitrate sesquihydrate; Citric acid 二钠盐 倍半水合物; 柠檬酸 二钠盐; 柠檬酸二钠盐 倍半水合物; 柠檬酸氢二钠 倍半水合物; 柠檬酸钠 二元 倍半水合物; 柠檬酸氢钠 倍半水合物

Database IDs

• CAS Number: 6132-05-4
• EC Number: 205-623-3
• Beilstein Number: 3770069
• PubChem SID: 162245818; 24862051
• PubChem CID: 2724527

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: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 149 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Grade: ReagentPlus®
• Linear Formula: HOC(COOH)(CH2COONa)2 · 1.5H2O

DETAILS

Sigma Aldrich - 359084

Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC