sodium 4-methyl-2-oxo(1-13C)pentanoate

• ChemBase ID: 145610
• Molecular Formular: C6H9NaO3
• Molecular Mass: 153.11628484
• Monoisotopic Mass: 153.04829327
• SMILES: CC(C)CC(=O)[13C](=O)[O-].[Na+]
• Canonical SMILES: CC(CC(=O)[13C](=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/i6+1
• InChIKey: IXFAZKRLPPMQEO-NWZHYJCUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl-2-oxo(1-^1^3C)pentanoate
• IUPAC Traditional name: sodium 4-methyl-2-oxo(1-^1^3C)pentanoate
• Synonyms: 2-Ketoisocaproic acid-1-13C sodium salt; 2-Keto-4-methylpentanoic acid-1-13C sodium salt; 2-酮基异己酸-1-13C 钠盐; 4-甲基-2-氧代戊酸-1-13C 钠盐

Database IDs

• CAS Number: 93523-70-7
• MDL Number: MFCD00084073
• PubChem SID: 162239815; 24872298
• PubChem CID: 23696277

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+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.12 by atom % calculation
• Linear Formula: (CH3)2CHCH2CO13CO2Na

DETAILS

Sigma Aldrich - 487716

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.