1-Methylimidazole-d6 | CAS 16650-76-3

OVERVIEW  of  1-Methylimidazole-d6 | CAS 16650-76-3

1-Methylimidazole-d₆ (CAS 16650-76-3) is a fully deuterated analog of 1-methylimidazole, a heterocyclic nitrogen-containing compound widely used as a solvent, catalyst, and intermediate in organic and pharmaceutical chemistry. In this isotope-labeled form, all six hydrogen atoms are replaced by deuterium, resulting in a mass shift of +6 Da relative to the non-deuterated compound.

This deuterated derivative is primarily employed as an internal standard for mass spectrometry (MS) and nuclear magnetic resonance (NMR) studies. Its high isotopic enrichment and chemical equivalence to native 1-methylimidazole make it ideal for quantitative analysis, reaction mechanism investigations, and metabolic tracing in both research and industrial environments.

CHEMICAL INFORMATION

• Name: 1-Methylimidazole-d₆

• Molecular Formula: C₄D₆N₂

• Molecular Weight: 88.14 g/mol

• CAS Number: 16650-76-3

• Isotopic Enrichment: ≥ 98 atom % D

• Chemical Class: Deuterated heterocyclic base; stable isotope-labeled compound

• Stability: Stable under normal temperature and pressure; non-hygroscopic

APPLICATIONS  of  1-Methylimidazole-d6 | CAS 16650-76-3

• Mass Spectrometry (MS) Internal Standard:
  Extensively used as an internal standard in LC-MS/MS and GC-MS for quantifying 1-methylimidazole and related imidazole derivatives in environmental, biological, and food samples.

• NMR Spectroscopy:
  The fully deuterated form reduces background proton signals, enhancing resolution in ¹H NMR and enabling direct ²H NMR analysis.

• Pharmaceutical and Metabolic Research:
  Serves as a tracer molecule for studying metabolic pathways, isotope exchange reactions, and drug degradation involving imidazole-based compounds.

• Catalysis and Mechanistic Studies:
  Useful for kinetic isotope effect (KIE) studies and elucidation of reaction pathways in systems employing imidazole catalysts or intermediates.

• Analytical Chemistry:
  Applied in the development of analytical standards and calibration materials for quantitative detection of imidazole derivatives in complex matrices.

ADVANTAGES  of  1-Methylimidazole-d6 | CAS 16650-76-3

• Fully deuterated structure offers a distinct +6 Da isotopic shift for unambiguous MS identification.

• Maintains identical physicochemical and chromatographic properties to the native 1-methylimidazole.

• Enhances analytical accuracy, sensitivity, and reproducibility in quantitative studies.

• Non-radioactive, stable isotope-labeled standard suitable for long-term storage.

• Improves baseline resolution in NMR spectroscopy by minimizing hydrogen interference.

HANDLING, STORAGE & SAFETY

• Handling: Use in a fume hood or well-ventilated area. Avoid inhalation or prolonged skin contact.

• Storage: Keep tightly sealed at 2–8 °C, away from moisture and direct light.

• Safety: May cause mild irritation upon contact; handle with standard laboratory PPE.

• Disposal: Dispose of in accordance with institutional and governmental regulations for organic solvents.

QUALITY & SPECIFICATION

• Chemical Purity: ≥ 98 %

• Isotopic Enrichment: ≥ 98 atom % D

• Physical State: Liquid

• Analytical Verification: Confirmed by ¹H NMR, ²H NMR, and GC-MS or LC-MS

• Certificate of Analysis (CoA): Provided with confirmed isotopic enrichment and chemical purity

SUMMARY
1-Methylimidazole-d₆ (CAS 16650-76-3) is a high-purity, fully deuterated isotope-labeled compound optimized for analytical, spectroscopic, and mechanistic research. Its chemical and isotopic stability make it an excellent internal standard in LC-MS/MS quantitation, reference material for isotopic calibration, and a powerful probe for understanding imidazole chemistry in catalysis and metabolism. With consistent isotopic enrichment and analytical reliability, it is a trusted choice for precise and reproducible scientific investigations.