dipotassium 2-hydroxy-2-methylbutanedioate hydrate

• ChemBase ID: 152115
• Molecular Formular: C5H8K2O6
• Molecular Mass: 242.31002
• Monoisotopic Mass: 241.95950134
• SMILES: CC(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(O)C.O.[K+].[K+]
• InChI: InChI=1S/C5H8O5.2K.H2O/c1-5(10,4(8)9)2-3(6)7;;;/h10H,2H2,1H3,(H,6,7)(H,8,9);;;1H2/q;2*+1;/p-2
• InChIKey: QYWXEUYISHLCOP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-hydroxy-2-methylbutanedioate hydrate
• IUPAC Traditional name: dipotassium citramalate hydrate
• Synonyms: (±)-2-Methylmalic acid dipotassium salt; (±)-Citramalic acid dipotassium salt; (±)-2-Hydroxy-2-methylsuccinic acid dipotassium salt; (±)-Potassium citramalate monohydrate; (±)-2-甲基苹果酸 二钾盐; (±)-2-羟基-2-甲基丁二酸 二钾盐; (±)-柠苹酸 二钾盐; (±)-柠苹酸钾 一水合物

Database IDs

• CAS Number: 1030365-02-6(anhydrous)
• MDL Number: MFCD18252952
• PubChem SID: 24856484; 162246260
• PubChem CID: 71311543

CALCULATED PROPERTIES

• Acid pKa: 3.3477159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2279913
• LogD (pH = 7.4): -6.186095
• Log P: -0.68087554
• Molar Refractivity: 51.2627 cm^3
• Polarizability: 11.659656 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT)
• Linear Formula: KOOCCH2C(OH)(CH3)COOK · H2O

DETAILS

Sigma Aldrich - 27455

Packaging
1 g in glass bottle