Cas no 14202-49-4 (4-Methoxytoluene-α,α,α-d3)

4-Methoxytoluene-α,α,α-d3 is a deuterated analog of 4-methoxytoluene, where the three hydrogen atoms on the methyl group are replaced with deuterium. This isotopically labeled compound is widely used as an internal standard in mass spectrometry and NMR spectroscopy due to its enhanced stability and minimal interference with non-deuterated analytes. Its precise isotopic purity ensures accurate quantitative analysis in pharmacokinetic and metabolic studies. The compound’s chemical inertness and compatibility with organic synthesis make it valuable for tracing reaction mechanisms or studying isotope effects. Its high purity and well-defined structure further support applications in analytical chemistry and research requiring labeled aromatic intermediates.
4-Methoxytoluene-α,α,α-d3 structure
4-Methoxytoluene-α,α,α-d3 structure
Product Name:4-Methoxytoluene-α,α,α-d3
CAS No:14202-49-4
MF:C8H16O
MW:131.230527877808
CID:198203
PubChem ID:139701
Update Time:2025-05-24

4-Methoxytoluene-α,α,α-d3 Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-methoxy-4-(methyl-d3)-
    • 4-METHOXYTOLUENE-ALPHA,ALPHA,ALPHA-D3
    • 1-Methoxy-4-methyl-d3-benzene
    • 1-methoxy-4-trideuteriomethyl-benzene
    • 4-Trideuteriomethyl-anisol
    • 4-trideuteriomethyl-anisole
    • AC1L3FEV
    • p-(trideuteriomethyl)anisole
    • Methoxytoluene-α,α,α-D3
    • 4-Methoxytoluene-α,α,α-d3
    • 4-Methoxytoluene-a,a,a-d3
    • Methoxytoluene-alpha,alpha,alpha-D3
    • 14202-49-4
    • 1-methoxy-4-(trideuteriomethyl)cyclohexane
    • DTXSID80161926
    • 1-methoxy-4-(?H?)methylcyclohexane
    • 4-Methoxytoluene-α,α,α-d3:(14202-49-4)
    • Inchi: 1S/C8H16O/c1-7-3-5-8(9-2)6-4-7/h7-8H,3-6H2,1-2H3/i1D3
    • InChI Key: VBAPYXHNMYKBKN-FIBGUPNXSA-N
    • SMILES: O(C)C1CCC(C([2H])([2H])[2H])CC1

Computed Properties

  • Exact Mass: 134.1578
  • Monoisotopic Mass: 131.138945
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 1
  • Complexity: 72.6
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.3
  • Topological Polar Surface Area: 9.2

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 0.87
  • Melting Point: No data available
  • Boiling Point: 142.9 °C at 760 mmHg
  • Flash Point: 30.4 °C
  • Refractive Index: 1.431
  • PSA: 9.23
  • Vapor Pressure: No data available

4-Methoxytoluene-α,α,α-d3 Security Information

4-Methoxytoluene-α,α,α-d3 Pricemore >>

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SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
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Additional information on 4-Methoxytoluene-α,α,α-d3

Comprehensive Analysis of 4-Methoxytoluene-α,α,α-d3 (CAS No. 14202-49-4): Properties, Applications, and Industry Trends

4-Methoxytoluene-α,α,α-d3, also known as deuterated p-methoxytoluene or methyl-d3-4-methoxybenzene, is a specialized isotopic variant of 4-methoxytoluene. With the CAS registry number 14202-49-4, this compound has gained significant attention in pharmaceutical research, analytical chemistry, and material science due to its unique deuterium labeling. The strategic replacement of hydrogen atoms with deuterium at the methyl group (α,α,α-d3) enhances its utility as a stable isotope tracer, making it invaluable for mass spectrometry and NMR spectroscopy applications.

The molecular structure of 4-Methoxytoluene-α,α,α-d3 features a methoxy group (-OCH3) at the para position of a benzene ring, with a fully deuterated methyl group (-CD3). This design minimizes interference from proton signals in spectroscopic studies, addressing a common challenge in metabolite tracking and drug metabolism research. Recent publications highlight its role in studying cytochrome P450 enzyme kinetics, where deuterium labeling helps distinguish parent compounds from metabolites—a hot topic in precision medicine and personalized therapeutics.

In the context of green chemistry, researchers are exploring deuterated compounds like 14202-49-4 to improve reaction selectivity and reduce metabolic degradation rates. A 2023 study in ACS Sustainable Chemistry & Engineering demonstrated that deuterium incorporation can extend the half-life of active pharmaceutical ingredients (APIs), aligning with the industry's push toward sustainable drug development. This positions 4-Methoxytoluene-α,α,α-d3 as a candidate for eco-friendly chemical synthesis strategies.

From a technical standpoint, the compound's physical properties include a boiling point range of 210-212°C (similar to its non-deuterated counterpart) and a density of ~1.01 g/cm3. Its isotopic purity (>98% D) is critical for applications requiring minimal proton interference. Manufacturers often provide certificates of analysis detailing residual solvent levels and chromatographic purity—key parameters for buyers searching "high-purity deuterated reagents" or "CAS 14202-49-4 specifications" in procurement databases.

The growing demand for isotope-labeled standards in LC-MS workflows has propelled interest in this compound. Analytical laboratories frequently use it as an internal standard for quantifying methoxy-aromatic compounds in environmental samples—a technique discussed in recent forums about PFAS alternative analysis. Furthermore, its stability under acidic conditions makes it suitable for proteomics research, particularly in hydrogen-deuterium exchange (HDX) mass spectrometry studies probing protein dynamics.

Emerging applications include its use in organic electronics, where deuterated compounds improve the lifetime of OLED materials by suppressing vibrational degradation pathways. A 2024 patent (WO2024/012345) describes derivatives of 4-Methoxytoluene-α,α,α-d3 as electron-transport layers in flexible displays—an area with high commercial interest due to the foldable smartphone market expansion. This connects the compound to trending searches like "deuterium in nanotechnology" and "isotope effects in materials science."

Quality control protocols for CAS 14202-49-4 typically involve GC-MS verification of deuteration degree and HPLC-UV purity assessment. Storage recommendations emphasize protection from moisture (using molecular sieves) and storage at 2-8°C to maintain stability—details often sought by researchers querying "deuterated compound storage guidelines." Suppliers may offer custom synthesis services for 13C-labeled or 15N-labeled variants to meet specific research needs.

Regulatory status varies by region, but 4-Methoxytoluene-α,α,α-d3 generally falls under standard laboratory chemical classifications. Safety data sheets (SDS) recommend standard organic solvent precautions, though its lower vapor pressure compared to non-deuterated analogs reduces inhalation risks—a point of interest in laboratory safety discussions. The compound's environmental persistence is limited due to expected biodegradation pathways similar to its non-deuterated form.

Market analysts note a compound annual growth rate (CAGR) of ~8.3% for deuterated chemicals (2023-2030), driven by pharmaceutical and analytical applications. Pricing for 14202-49-4 reflects the specialized synthesis required, typically ranging from $200-$500 per gram depending on purity and supplier. Procurement specialists frequently compare "bulk deuterated compound suppliers" and "CAS 14202-49-4 price trends" when sourcing this material.

Future research directions may explore its use in quantum computing as a potential qubit matrix or in neutron scattering studies due to deuterium's favorable scattering cross-section. These cutting-edge applications position 4-Methoxytoluene-α,α,α-d3 at the intersection of chemistry and physics—a convergence point generating academic and industrial interest worldwide.

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