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Acetophenone-[methyl-d3]

General Information
Catalog: BLP-010987
CAS: 17537-31-4
Molecular Formula: C8H5D3O
Molecular Weight: 123.17
Chemical Structure
Acetophenone-[methyl-d3]
Description Acetophenone-[methyl-d3] is an intermediate in synthesizing Ibuprofen-[13C6], a labelled Ibuprofen. It is a selective cyclooxygenase inhibitor (IC50=14.9uM).
Synonyms Acetophenone-(methyl-d3); Acetophenone-β,β,β-d3
IUPAC Name 2,2,2-trideuterio-1-phenylethanone
Related CAS 98-86-2 (unlabelled)
Isomeric SMILES [2H]C([2H])([2H])C(=O)C1=CC=CC=C1
Canonical SMILES CC(=O)C1=CC=CC=C1
InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3
InChI Key KWOLFJPFCHCOCG-FIBGUPNXSA-N
Boiling Point 202°C (lit.)
Melting Point 19-20°C (lit.)
Purity 99% by CP; 99% atom D
Density 1.055 g/mL at 25°C
Solubility Soluble in Chloroform
Appearance Clear Yellow Oil
Storage Store at -20°C

Acetophenone-[methyl-d3], a deuterium-labeled chemical compound, finds widespread use in scientific research and industrial applications. Here are key applications of Acetophenone-[methyl-d3] presented with high perplexity and burstiness:

Spectroscopy Studies: Renowned in the realm of nuclear magnetic resonance (NMR) spectroscopy, Acetophenone-[methyl-d3] stands as a vital internal standard and reference compound. Featuring a distinct deuterium label, this compound enables researchers to unravel the intricate structures and dynamics of organic compounds. This, in turn, elevates the precision and resolution of spectroscopic analyses, shedding light on the molecular mysteries of organic entities.

Pharmaceutical Research: Pioneering the field of drug development, Acetophenone-[methyl-d3] emerges as a crucial isotopic tracer that delves into metabolic pathways and pharmacokinetics. By integrating this labeled compound into drug candidates, scientists embark on a journey to trace and quantify metabolic products within biological systems. This invaluable data fuels insights into drug metabolism and enhances the efficiency of therapeutic interventions, propelling pharmaceutical research into new horizons.

Chemical Synthesis: A cornerstone in organic synthesis, Acetophenone-[methyl-d3] serves as a labeled precursor that unravels the intricacies of reaction mechanisms and pathways. Through meticulous tracking of deuterium incorporation, chemists embark on a voyage to uncover reaction intermediates and the destiny of labeled atoms in complex transformations. This treasure trove of information guides the design and optimization of synthetic routes, empowering chemists to navigate the labyrinth of chemical synthesis with finesse.

Environmental and Food Analysis: Stepping into the realms of environmental and food safety, Acetophenone-[methyl-d3] emerges as a beacon of accuracy and precision. Acting as an isotopic standard, this compound aids in quantifying trace levels of acetophenone in diverse samples, enabling meticulous assessment of contamination levels in environmental studies and ensuring stringent quality control in food products. Its application elevates analytical precision, safeguarding ecosystems and food chains from potential pollutants, heralding a new era of analytical excellence.

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