sodium 4-methyl-2-oxo(5,5,5-2H3)pentanoate

• ChemBase ID: 139738
• Molecular Formular: C6H9NaO3
• Molecular Mass: 152.12363
• Monoisotopic Mass: 152.04493843
• SMILES: CC(C)CC(=O)C(=O)[O-].[Na+]
• Canonical SMILES: CC(CC(=O)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
• InChIKey: IXFAZKRLPPMQEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl-2-oxo(5,5,5-^2H₃)pentanoate
• IUPAC Traditional name: sodium 4-methyl-2-oxo(5,5,5-^2H₃)pentanoate
• Synonyms: 2-Ketoisocaproic acid-d3 (4-methyl-d3) sodium salt; 2-Keto-4-(methyl-d3)-pentanoic acid sodium salt

Database IDs

• MDL Number: MFCD00143583
• PubChem SID: 24874817; 162233986
• PubChem CID: 23696301

CALCULATED PROPERTIES

• Acid pKa: 3.5280511
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4667107
• LogD (pH = 7.4): -1.8688251
• Log P: 1.4979975
• Molar Refractivity: 42.6033 cm^3
• Polarizability: 12.32327 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 153.12 by atom % calculation
• Linear Formula: CD3CH(CH3)CH2COCO2Na

DETAILS

Sigma Aldrich - 616621

Packaging
500 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.