sodium 3-(13C)methyl-2-oxobutanoate

• ChemBase ID: 135683
• Molecular Formular: C5H7NaO3
• Molecular Mass: 139.08970484
• Monoisotopic Mass: 139.0326432
• SMILES: CC([13CH3])C(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3]C(C(=O)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1
• InChIKey: WIQBZDCJCRFGKA-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(^1^3C)methyl-2-oxobutanoate
• IUPAC Traditional name: sodium 3-(^1^3C)methyl-2-oxobutanoate
• Synonyms: 2-Keto-3-(methyl-d3)-butyric acid-4-13C, 3-d1 sodium salt; Sodium α-ketoisovalerate-3-(methyl-d3),4-13C; 2-Keto-3-(methyl-d3)-butyric acid-4-13C sodium salt; 2-酮-3-(甲基-d3)-丁酸-4-13C, 3-d1 钠盐

Database IDs

• CAS Number: 1202865-40-4
• MDL Number: MFCD05664327; MFCD10567017
• PubChem SID: 24881544; 162229956
• PubChem CID: 71309369

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

• Melting Point: 227-230 °C; 227-230 °C(lit.)
• Mass Shift: M+4; M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 142.11 by atom % calculation; mol wt 142.99 by atom % calculation
• Linear Formula: 13CH3CD(CD3)COCO2Na; 13CH3CH(CD3)COCO2Na

DETAILS

Sigma Aldrich - 691887

Packaging
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.

Sigma Aldrich - 594903

Packaging
100 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.