Cas no 17901-93-8 (Benzaldehyde-d6)

Benzaldehyde-d6 (C6D5CHO) is a deuterated analog of benzaldehyde, where all six hydrogen atoms on the aromatic ring are replaced with deuterium. This isotopically labeled compound is widely used as a solvent or internal standard in NMR spectroscopy and mass spectrometry due to its enhanced signal resolution and minimal interference with protonated species. Its high isotopic purity (>98% D) ensures reliable quantitative analysis in kinetic studies, metabolic research, and reaction mechanisms. Benzaldehyde-d6 is chemically stable and compatible with a range of organic reactions, making it valuable for tracing pathways in synthetic and analytical chemistry applications.
Benzaldehyde-d6 structure
Benzaldehyde-d6 structure
Product Name:Benzaldehyde-d6
CAS No:17901-93-8
MF:C7H6O
MW:112.158912181854
CID:122634
PubChem ID:12998378
Update Time:2025-07-22

Benzaldehyde-d6 Chemical and Physical Properties

Names and Identifiers

    • Benzaldehyde-d6
    • [(2)H6]-Benzaldehyde
    • [2H6]benzaldehyde
    • 485551_ALDRICH
    • d6-benzaldehyde
    • I01-19763
    • perduterobenzaldehyde
    • BENZALDEHYDE-D5
    • BENZALDEHYDE (RING-D5)
    • BENZALDEHYDE-2,3,4,5,6-D5
    • deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone
    • BENZALDEHYDE-D6, 98 ATOM % D
    • BENZALDEHYDE (D6, 98%) (+0.1% HYDROQUINONE)
    • 17901-93-8
    • DTXSID40514616
    • (formyl-~2~H_6_)Benzaldehyde
    • Benzaldehyde-d6 98 atom % D
    • A935333
    • SCHEMBL1331284
    • AKOS015889552
    • MFCD00143654
    • BenZaldehyde-d6 stab. with Hydroquinone
    • Benzaldehyde-d6 (8CI, 9CI, ACI); Benzylalcohol D5 (Phenyl D5)
    • MDL: MFCD00143654
    • Inchi: 1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D,6D
    • InChI Key: HUMNYLRZRPPJDN-MZWXYZOWSA-N
    • SMILES: O=C([2H])C1C([2H])=C([2H])C([2H])=C([2H])C=1[2H]

Computed Properties

  • Exact Mass: 118.11712
  • Monoisotopic Mass: 112.079525286g/mol
  • Isotope Atom Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 1
  • Complexity: 72.5
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Color/Form: liquid
  • Density: 1.094?g/mL?at 25?°C
  • Melting Point: ?26?°C(lit.)
  • Boiling Point: 178-179?°C(lit.)
  • Flash Point: 145?°F
  • Refractive Index: n20/D 1.545(lit.)
  • PSA: 17.07
  • Solubility: Not determined
  • Vapor Pressure: No data available

Benzaldehyde-d6 Security Information

Benzaldehyde-d6 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd.
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17901-93-8
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A2B Chem LLC
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abcr
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Benzaldehyde-d6 stab. with Hydroquinone, 99%; .
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abcr
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Additional information on Benzaldehyde-d6

Professional Introduction to Benzaldehyde-d6 (CAS No. 17901-93-8)

Benzaldehyde-d6, with the chemical formula C7H6D6, is a deuterated derivative of benzaldehyde. This compound is widely utilized in the field of chemical and pharmaceutical research due to its unique properties and applications. The CAS number 17901-93-8 serves as a unique identifier for this substance, ensuring precise classification and recognition in scientific literature and industrial settings.

The Benzaldehyde-d6 molecule is characterized by the substitution of six hydrogen atoms with deuterium atoms, making it a valuable tool in NMR spectroscopy. Deuterated benzaldehyde is particularly useful in analytical chemistry because it minimizes interference from natural abundance deuterium signals, allowing for higher resolution and accuracy in spectral analysis. This property has made it an indispensable reagent in the study of complex organic molecules and metabolic pathways.

In recent years, the application of Benzaldehyde-d6 has expanded significantly in the realm of pharmaceutical research. Its deuterated structure enhances the stability of certain intermediates in drug synthesis, leading to more efficient and scalable production processes. For instance, studies have demonstrated its utility in the synthesis of protease inhibitors, where the deuterated benzaldehyde derivatives exhibit improved pharmacokinetic profiles. This advancement underscores the growing importance of isotopically labeled compounds in modern drug development.

The role of Benzaldehyde-d6 in metabolic studies is another area of significant interest. By incorporating deuterium atoms into biomolecules, researchers can track metabolic pathways with greater precision. This technique has been particularly useful in understanding how drugs are metabolized within the body, providing critical insights into their efficacy and potential side effects. Such information is invaluable for optimizing drug formulations and improving patient outcomes.

Furthermore, Benzaldehyde-d6 has found applications in the field of flavor and fragrance chemistry. Its unique isotopic signature allows for the detailed characterization of complex scent profiles without interference from background signals. This has enabled perfumers and flavorists to create more nuanced and sophisticated products, leveraging the precise analytical capabilities provided by NMR spectroscopy.

The industrial production of Benzaldehyde-d6 involves sophisticated chemical processes that ensure high purity and yield. Manufacturers employ advanced catalytic methods to achieve selective deuteration, minimizing unwanted byproducts. These processes are continually refined to meet the increasing demand from research institutions and pharmaceutical companies worldwide.

Environmental considerations also play a role in the production and use of Benzaldehyde-d6. Efforts are underway to develop greener synthetic routes that reduce waste and energy consumption. Such initiatives align with broader industry trends toward sustainable chemistry, ensuring that valuable compounds like benzaldehyde-d6 are produced responsibly.

The future prospects for Benzaldehyde-d6 are promising, with ongoing research exploring new applications in areas such as materials science and biotechnology. Its versatility as an NMR probe and its utility in drug development make it a cornerstone of modern chemical research. As scientific understanding advances, it is likely that new uses for this compound will continue to emerge, further solidifying its importance in both academic and industrial settings.

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