Cas no 352431-21-1 (4-n-Propylphenol-d12)

4-n-Propylphenol-d12 is a deuterated analog of 4-n-propylphenol, where twelve hydrogen atoms are replaced with deuterium. This isotopic labeling enhances its utility in mass spectrometry and NMR studies, providing improved signal resolution and reduced interference in analytical applications. The compound is particularly valuable as an internal standard in quantitative analysis, ensuring high precision in trace-level detection. Its stable isotopic composition minimizes metabolic interference in pharmacokinetic and environmental studies. The high chemical purity and isotopic enrichment (>98%) make it suitable for advanced research in organic chemistry, biochemistry, and environmental science. Its consistent performance supports reliable data reproducibility in complex analytical workflows.
4-n-Propylphenol-d12 structure
4-n-Propylphenol-d12 structure
Product Name:4-n-Propylphenol-d12
CAS No:352431-21-1
MF:C9H12O
MW:148.264923095703
CID:302965
PubChem ID:101365498
Update Time:2025-06-15

4-n-Propylphenol-d12 Chemical and Physical Properties

Names and Identifiers

    • Phen-2,3,5,6-d4-ol-d,4-(propyl-d7)- (9CI)
    • 4-N-PROPYLPHENOL-D12
    • 4-n-Propylphenol-d121000μg
    • D98610
    • 352431-21-1
    • HY-W017611S
    • 1,2,4,5-tetradeuterio-3-deuteriooxy-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)benzene
    • 4-Propylphenol-d12
    • CS-0568671
    • 4-n-Propylphenol-d12
    • Inchi: 1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3/i1D3,2D2,3D2,4D,5D,6D,7D/hD
    • InChI Key: KLSLBUSXWBJMEC-GCCALJRQSA-N
    • SMILES: O([2H])C1C([2H])=C([2H])C(=C([2H])C=1[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 148.164
  • Monoisotopic Mass: 148.164
  • Isotope Atom Count: 12
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 82.7
  • 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: 3.2
  • Topological Polar Surface Area: 20.2A^2

4-n-Propylphenol-d12 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
P839386-5mg
4-n-Propylphenol-d12
352431-21-1
5mg
$ 64.00 2023-09-06
TRC
P839386-10mg
4-n-Propylphenol-d12
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10mg
$ 81.00 2023-09-06
TRC
P839386-50mg
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$115.00 2023-05-17

Additional information on 4-n-Propylphenol-d12

Introduction to 4-n-Propylphenol-d12 (CAS No. 352431-21-1)

4-n-Propylphenol-d12, identified by the chemical formula C?H??D??O and the CAS number 352431-21-1, is a deuterated derivative of 4-n-propylphenol. This compound has garnered significant attention in the field of pharmaceutical research due to its unique isotopic properties and potential applications in drug development and metabolic studies. The introduction of deuterium atoms into the phenolic ring enhances the compound's stability and reduces background interference in analytical techniques, making it an invaluable tool for researchers seeking precise molecular characterization.

The structural integrity of 4-n-propylphenol-d12 is characterized by a phenolic hydroxyl group (-OH) attached to a propyl side chain, with deuterium atoms substituting hydrogen atoms in specific positions. This modification not only improves the compound's suitability for NMR spectroscopy but also opens up new avenues for studying enzyme kinetics and metabolic pathways. In recent years, advancements in mass spectrometry and chromatography have further highlighted the utility of deuterated phenols like 4-n-propylphenol-d12 in resolving complex mixtures and identifying trace components in biological systems.

One of the most compelling aspects of 4-n-propylphenol-d12 is its role in pharmaceutical research. Phenols, particularly those with alkyl substituents, have been extensively studied for their antimicrobial, anti-inflammatory, and antioxidant properties. The deuterated version retains these bioactivities while providing a means to track its metabolism in vivo. For instance, researchers have employed 4-n-propylphenol-d12 to investigate the pharmacokinetic profiles of related compounds, such as nonsteroidal anti-inflammatory drugs (NSAIDs), by monitoring deuterated metabolites in urine and blood samples. This approach has revealed insights into the metabolic pathways and enzyme-mediated transformations that are critical for drug design and optimization.

The application of 4-n-propylphenol-d12 extends beyond drug metabolism studies. In agrochemical research, this compound has been utilized as an internal standard to quantify phenolic compounds in plant extracts and soil samples. Its high isotopic purity ensures accurate quantification without interference from endogenous compounds, making it an indispensable tool for environmental scientists studying phytotoxicity and biodegradation processes. Furthermore, the compound's stability under various storage conditions enhances its practicality for long-term field studies.

Recent breakthroughs in synthetic chemistry have enabled the efficient preparation of 4-n-propylphenol-d12, making it more accessible to academic and industrial researchers. Techniques such as deuterium exchange reactions and catalytic hydrogenation have been optimized to introduce deuterium atoms selectively into the phenolic ring while preserving the integrity of the propyl side chain. These advancements have not only reduced production costs but also improved yields, facilitating broader adoption of this compound in research applications.

The safety profile of 4-n-propylphenol-d12 is another critical consideration. Unlike its non-deuterated counterpart, which may pose environmental or health risks due to its persistence and bioaccumulation potential, the deuterated derivative exhibits enhanced degradation rates under aerobic conditions. This property aligns with regulatory guidelines aimed at minimizing ecological impact while maintaining scientific efficacy. Additionally, preliminary toxicological studies suggest that 4-n-propylphenol-d12 is well-tolerated at concentrations relevant to research applications, further reinforcing its suitability as a biochemical probe.

In conclusion, 4-n-propylphenol-d12 (CAS No. 352431-21-1) represents a significant advancement in isotopic labeling technology for pharmaceutical and environmental research. Its unique properties—combining structural similarity with enhanced analytical precision—make it an indispensable tool for studying molecular interactions, metabolic pathways, and ecological processes. As research methodologies continue to evolve, compounds like 4-n-propylphenol-d12 will undoubtedly play a pivotal role in unlocking new discoveries across multiple scientific disciplines.

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