dipotassium (2R,3R)-2,3-dihydroxybutanedioate hydrate

• ChemBase ID: 138278
• Molecular Formular: C4H6K2O7
• Molecular Mass: 244.28284
• Monoisotopic Mass: 243.93876589
• SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.O.[K+].[K+]
• Canonical SMILES: O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-].O.[K+].[K+]
• InChI: InChI=1S/C4H6O6.2K.H2O/c5-1(3(7)8)2(6)4(9)10;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;1H2/q;2*+1;/p-2/t1-,2-;;;/m1.../s1
• InChIKey: BUCMCXRUIRJPKS-QXMMYYGRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2R,3R)-2,3-dihydroxybutanedioate hydrate
• IUPAC Traditional name: dipotassium (+)-tartrate hydrate
• Synonyms: L-Tartaric acid dipotassium salt; Potassium L-tartrate; L-(+)-Tartaric acid dipotassium salt; Dipotassium tartrate hemihydrate; Potassium tartrate dibasic hemihydrate; 左旋酒石酸 二钾盐; L-酒石酸钾; L-(+)-酒石酸 二钾盐; 酒石酸二钾 半水合物; 酒石酸钾 半水合物

Database IDs

• CAS Number: 921-53-9; 6100-19-2
• EC Number: 213-067-8
• MDL Number: MFCD00150136
• Beilstein Number: 6121656
• PubChem SID: 24857417; 24855286; 162232535
• PubChem CID: 16211711

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +26°, c = 1 in H2O
• pH: 7-9 (20 °C, 0.1%)

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%; ≥99.0% (NT); 97%; 99-102% (perchloric acid titration)
• Grade: JIS special grade; purum p.a.
• Impurities: ≤0.001% ammonium (NH4); ≤0.001% heavy metals (as Pb)
• Cation Traces: As: ≤3 mg/kg; Ca: ≤100 mg/kg; Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤10 mg/kg; Cu: ≤50 mg/kg; Fe: ≤20 mg/kg; Fe: ≤50 mg/kg; Hg: ≤1 mg/kg; Na: ≤2000 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Zn: ≤10 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; chloride (Cl-): ≤500 mg/kg; oxalate (as oxalic acid): ≤100 mg/kg; sulfate (SO42-): ≤1000 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Loss on Drying: ≤4% loss on drying, 150 °C, 4 h
• Quality: crystallized; meets analytical specification of DAC, E336
• Linear Formula: KO2CCH(OH)CH(OH)CO2K; KOOC(CHOH)2COOK · 0.5H2O

DETAILS

Sigma Aldrich - 289949

Packaging
500 g in poly bottle