sodium 3-methyl-2-oxo(3-2H)butanoate hydrate

• ChemBase ID: 143144
• Molecular Formular: C5H9NaO4
• Molecular Mass: 156.11233
• Monoisotopic Mass: 156.03985305
• SMILES: C(C)(C)C(=O)C(=O)[O-].O.[Na+]
• Canonical SMILES: CC(C(=O)C(=O)[O-])C.O.[Na+]
• InChI: InChI=1S/C5H8O3.Na.H2O/c1-3(2)4(6)5(7)8;;/h3H,1-2H3,(H,7,8);;1H2/q;+1;/p-1
• InChIKey: PGCNKYBBFKQNIR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-methyl-2-oxo(3-^2H)butanoate hydrate
• IUPAC Traditional name: sodium 3-methyl-2-oxo(3-^2H)butanoate hydrate
• Synonyms: Sodium α-Ketoisovalerate-3-d; 2-Keto-3-methylbutyric acid-3-d sodium salt hydrate; α-酮异戊酸钠-3-d1; 2-酮-3-甲基丁酸-3-d1 钠盐 水合物

Database IDs

• MDL Number: MFCD16621445
• PubChem SID: 162237366
• PubChem CID: 71310881

CALCULATED PROPERTIES

• Acid pKa: 3.3715856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8053445
• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• Molar Refractivity: 38.0282 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 139.08 by atom % calculation (anhydrous basis)
• Linear Formula: CH3CD(CH3)COCO2Na•Η2Ο

DETAILS

Sigma Aldrich - 717169

Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.