Cas no 54513-99-4 (Cyclohexanone-d6)

Cyclohexanone-d6 is a deuterated analog of cyclohexanone, where all six hydrogen atoms are replaced by deuterium (D). This isotopically labeled compound is widely used as a solvent and reagent in nuclear magnetic resonance (NMR) spectroscopy, offering enhanced signal resolution due to the absence of proton interference. Its high isotopic purity (>99%) ensures reliable results in quantitative and mechanistic studies. Cyclohexanone-d6 is also employed in kinetic and metabolic research, where deuterium labeling aids in tracing reaction pathways. The compound’s stability and compatibility with organic synthesis make it valuable for applications requiring precise isotopic control.
Cyclohexanone-d6 structure
Cyclohexanone-d6 structure
Product Name:Cyclohexanone-d6
CAS No:54513-99-4
MF:C6H10O
MW:104.179972171783
CID:367125
PubChem ID:12998644
Update Time:2025-10-29

Cyclohexanone-d6 Chemical and Physical Properties

Names and Identifiers

    • Cyclohexanone-3,3,4,4,5,5-d6(9CI)
    • CYCLOHEXANONE-D6
    • Cyclohexanone
    • 3,3,4,4,5,5-hexadeuterio-cyclohexanone
    • Anon-d6
    • Anone-d6
    • D6-cyclohexanone
    • Hexanon-d6
    • Hytrol O-d6
    • Nadone-d6
    • Pimelic Ketone-d6
    • Pimelin Ketone-d6
    • Sextone-d6
    • 54513-99-4
    • Cyclohexanone-3,3,4,4,5,5-d6
    • (3,3,4,4,5,5-?H?)cyclohexan-1-one
    • Cyclohexan-1-one-3,3,4,4,5,5-d6
    • SCHEMBL13128721
    • D99380
    • 3,3,4,4,5,5-hexadeuteriocyclohexan-1-one
    • A935351
    • (3,3,4,4,5,5-~2~H_6_)Cyclohexanone
    • DTXSID90514641
    • DB-318963
    • 3,3,4,4,5,5-hexadeuteriocyclohexanone
    • Cyclohexanone-d6
    • Inchi: 1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i1D2,2D2,3D2
    • InChI Key: JHIVVAPYMSGYDF-NMFSSPJFSA-N
    • SMILES: O=C1CC([2H])([2H])C([2H])([2H])C([2H])([2H])C1

Computed Properties

  • Exact Mass: 104.110825414g/mol
  • Monoisotopic Mass: 104.110825414g/mol
  • Isotope Atom Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 0
  • Complexity: 68.2
  • 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: 0.8
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.0±0.1 g/cm3
  • Melting Point: No data available
  • Boiling Point: 155.7±0.0 °C at 760 mmHg
  • Flash Point: 46.7±0.0 °C
  • PSA: 17.07000
  • LogP: 1.51960
  • Vapor Pressure: No data available

Cyclohexanone-d6 Security Information

Cyclohexanone-d6 Pricemore >>

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Additional information on Cyclohexanone-d6

Introduction to Cyclohexanone-d6 (CAS No. 54513-99-4) and Its Applications in Modern Chemical Research

The compound Cyclohexanone-d6, with the chemical formula (CH?)?C=O, where six hydrogen atoms are replaced by deuterium (2H), is a deuterated derivative of cyclohexanone. Its CAS number 54513-99-4 uniquely identifies it in the chemical registry, distinguishing it from its non-deuterated counterpart. This isotopically labeled compound has garnered significant attention in the field of pharmaceutical research, analytical chemistry, and material science due to its unique properties and applications.

Cyclohexanone-d6 is primarily utilized as an internal standard in nuclear magnetic resonance (NMR) spectroscopy, particularly in the analysis of complex mixtures where precise structural elucidation is required. The deuterated version minimizes interference from natural abundance hydrogen signals, allowing for higher resolution and sensitivity in spectroscopic studies. This makes it an invaluable tool for researchers studying organic synthesis, metabolic pathways, and drug metabolism.

In recent years, the demand for high-purity deuterated compounds has surged due to advancements in drug discovery and development. Cyclohexanone-d6 plays a crucial role in these processes, particularly in the synthesis of labeled pharmaceuticals. Its stable deuterium atoms do not undergo radioactive decay, making it a safe and reliable choice for long-term studies. Additionally, the use of deuterated solvents and reagents helps in reducing background noise in NMR spectra, thereby improving the accuracy of structural determinations.

The pharmaceutical industry has leveraged Cyclohexanone-d6 in the development of new drugs and therapeutic agents. Deuterium labeling can alter the metabolic pathways of a molecule, potentially leading to improved pharmacokinetic properties such as longer half-life or reduced toxicity. For instance, studies have shown that deuterium-labeled analogs of existing drugs exhibit enhanced stability and efficacy. This has spurred interest in exploring further applications of deuterated compounds like Cyclohexanone-d6 in medicinal chemistry.

Beyond pharmaceuticals, Cyclohexanone-d6 finds applications in analytical chemistry and environmental science. Its NMR-active deuterium atoms make it an excellent internal standard for quantifying trace amounts of organic compounds in environmental samples. This is particularly useful in monitoring industrial pollutants and assessing the degradation of organic pollutants in ecosystems. The compound's stability under various conditions also makes it suitable for long-term environmental monitoring studies.

Recent research has also highlighted the role of Cyclohexanone-d6 in materials science. Deuterated compounds are used to study polymerization reactions and material degradation processes under controlled conditions. The unique NMR properties of Cyclohexanone-d6 allow researchers to track molecular dynamics and interactions within materials with high precision. This has led to novel insights into the behavior of polymers and advanced materials under different environmental stresses.

The synthesis of Cyclohexanone-d6 involves carefully controlled chemical processes to ensure high isotopic purity. Industrial-scale production typically employs catalytic hydrogenation or other advanced techniques to incorporate deuterium atoms into cyclohexanone molecules. The resulting product must meet stringent purity standards to be suitable for NMR applications and other sensitive analyses. Quality control measures are implemented at every stage of production to guarantee consistency and reliability.

The market for specialized compounds like Cyclohexanone-d6 continues to grow as research methodologies evolve. Academic institutions, pharmaceutical companies, and contract research organizations increasingly rely on deuterated compounds for their analytical needs. The compound's versatility and reliability make it a staple in modern chemical research laboratories worldwide. As new applications emerge, the demand for high-purity deuterated derivatives such as Cyclohexanone-d6 is expected to rise further.

In conclusion, Cyclohexanone-d6 (CAS No. 54513-99-4) is a multifaceted compound with significant implications across various scientific disciplines. Its role as an NMR internal standard, its applications in pharmaceutical development, and its utility in environmental and materials science underscore its importance in contemporary chemical research. As advancements continue to unfold, Cyclohexanone-d6 will remain a critical tool for researchers striving to push the boundaries of scientific discovery.

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