4-methyl-2-oxo(1-13C)pentanoic acid

• ChemBase ID: 136509
• Molecular Formular: C6H10O3
• Molecular Mass: 131.13445484
• Monoisotopic Mass: 131.06634902
• SMILES: CC(C)CC(=O)[13C](=O)O
• Canonical SMILES: CC(CC(=O)[13C](=O)O)C
• InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/i6+1
• InChIKey: BKAJNAXTPSGJCU-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162230779
• PubChem CID: 12623187

CALCULATED PROPERTIES

• Acid pKa: 3.5280511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4667107
• LogD (pH = 7.4): -1.8688251
• Log P: 1.4979975
• Molar Refractivity: 31.7662 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 131.12 by atom % calculation
• Linear Formula: (CH3)2CHCH2CO13CO2H

DETAILS

Sigma Aldrich - 750832

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.