sodium 2,3-dihydroxy-3-methylbutanoate hydrate

• ChemBase ID: 154131
• Molecular Formular: C5H11NaO5
• Molecular Mass: 174.12761
• Monoisotopic Mass: 174.05041773
• SMILES: CC(C)(C(C(=O)[O-])O)O.O.[Na+]
• Canonical SMILES: OC(C(O)(C)C)C(=O)[O-].O.[Na+]
• InChI: InChI=1S/C5H10O4.Na.H2O/c1-5(2,9)3(6)4(7)8;;/h3,6,9H,1-2H3,(H,7,8);;1H2/q;+1;/p-1
• InChIKey: KGRRZNPTTZIUMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3-dihydroxy-3-methylbutanoate hydrate
• IUPAC Traditional name: sodium 2,3-dihydroxy-isovalerate hydrate
• Synonyms: Sodium 2,3-dihydroxy-3-methylbutanoate hydrate; Sodium DL-α,β-dihydroxyisovalerate hydrate; (±)-Sodium 2,3-dihydroxyisovalerate hydrate

Database IDs

• MDL Number: MFCD12912381
• Beilstein Number: 1722373
• PubChem SID: 162248270
• PubChem CID: 71311800

CALCULATED PROPERTIES

• Acid pKa: 3.7976532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.52605
• LogD (pH = 7.4): -4.0850472
• Log P: -0.8215878
• Molar Refractivity: 40.2776 cm^3
• Polarizability: 11.740738 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36-38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (CE)
• Impurities: ~12% water
• Empirical Formula (Hill Notation): C5H9O4Na · xH2O