2-methyl(1-13C)propanoic acid

• ChemBase ID: 135096
• Molecular Formular: C4H8O2
• Molecular Mass: 89.09777484
• Monoisotopic Mass: 89.05578433
• SMILES: CC(C)[13C](=O)O
• Canonical SMILES: CC([13C](=O)O)C
• InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i4+1
• InChIKey: KQNPFQTWMSNSAP-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(1-^1^3C)propanoic acid
• IUPAC Traditional name: 2-methyl(1-^1^3C)propanoic acid
• Synonyms: 2-Methylpropionic acid-1-13C; Isobutyric acid-1-13C; 2-甲基丙酸-1-13C; 异丁酸-1-13C

Database IDs

• CAS Number: 6228-78-0
• MDL Number: MFCD00673661
• PubChem SID: 162229371
• PubChem CID: 12241224

CALCULATED PROPERTIES

• Acid pKa: 4.866878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29673278
• LogD (pH = 7.4): -1.4724898
• Log P: 1.0201764
• Molar Refractivity: 21.8451 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47 °C(lit.)
• Boiling Point: 153-154 °C(lit.)
• Density: 0.95 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 2529
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• RID/ADR: UN 2529 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 89.10 by atom % calculation
• Linear Formula: CH3CH(CH3)13CO2H

DETAILS

Sigma Aldrich - 606138

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.