sodium 2-oxo(4-13C)butanoate hydrate

• ChemBase ID: 134808
• Molecular Formular: C4H7NaO4
• Molecular Mass: 143.07840484
• Monoisotopic Mass: 143.02755782
• SMILES: [13CH3]CC(=O)C(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)C[13CH3].O.[Na+]
• InChI: InChI=1S/C4H6O3.Na.H2O/c1-2-3(5)4(6)7;;/h2H2,1H3,(H,6,7);;1H2/q;+1;/p-1/i1+1
• InChIKey: PVLJVKQSCAHPPR-GOCMCNPZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(4-^1^3C)butanoate hydrate
• IUPAC Traditional name: sodium 2-oxo(4-^1^3C)butanoate hydrate
• Synonyms: Sodium α-ketobutyrate-4-13C,3,3-d2; 2-Ketobutyric acid-4-13C,3,3-d2 sodium salt hydrate; Sodium α-ketobutyrate-4-13C,3,3,4,4,4-d5; 2-Ketobutyric acid-4-13C,3,3,4,4,4-d5 sodium salt hydrate; Sodium α-ketobutyrate-4-13C; 2-Ketobutyric acid-4-13C sodium salt hydrate; Sodium α-ketobutyrate-4-13C,4-d; 2-Ketobutyric acid-4-13C,4-d sodium salt hydrate; Sodium α-ketobutyrate-4-13C,4,4-d2; 2-Ketobutyric acid-4-13C,4,4-d2 sodium salt hydrate; α-酮丁酸钠-4-13C,4-d1; 2-酮丁酸-4-13C,4-d1 钠盐 水合物; α-酮丁酸钠-4-13C,4,4-d2; 2-酮丁酸-4-13C,4,4-d2 钠盐 水合物

Database IDs

• MDL Number: MFCD06200691; MFCD05664358; MFCD07784345; MFCD06411297; MFCD04118128
• PubChem SID: 24882647; 24882890; 24880627; 162229084; 24881070
• PubChem CID: 23697316

CALCULATED PROPERTIES

• Acid pKa: 3.1869864
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• Molar Refractivity: 33.4537 cm^3
• Polarizability: 8.698996 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)
• Mass Shift: M+1; M+2; M+3; M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 26-36/37
• 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% (CP); 98% (CP)
• Isotopic Purity: 50-70 atom % D (13CD3); 97 atom % D; 97 atom % D (CD2); 98 atom % D; 99 atom % 13C
• Contains: 5-10% CD2H
• Mol. Weight: mol wt 126.07 by atom % calculation; mol wt 127.07 by atom % calculation; mol wt 130.09 by atom % calculation; mol wt 143.08 by atom % calculation
• Linear Formula: 13CD2HCH2COCO2Na · xH2O; 13CD3CD2COCO2Na · xH2O; 13CDH2CH2COCO2Na · xH2O; 13CH3CD2COCO2Na · xH2O; 13CH3CH2COCO2Na · xH2O

DETAILS

Sigma Aldrich - 634727

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.

Sigma Aldrich - 607533

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.

Sigma Aldrich - 637831

Packaging
1 g 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.

Sigma Aldrich - 589276

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.

Sigma Aldrich - 571342

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.