Cas no 226999-68-4 (1-Octane-d17-thiol)

1-Octane-d17-thiol is a deuterated analog of 1-octanethiol, where 17 hydrogen atoms are replaced with deuterium, enhancing its utility in spectroscopic and mechanistic studies. This compound is particularly valuable in nuclear magnetic resonance (NMR) research, as the deuterium labeling minimizes interference from proton signals, allowing for clearer analysis of molecular structures and dynamics. Its high isotopic purity ensures reliable results in kinetic and tracer studies. Additionally, 1-Octane-d17-thiol serves as a useful reference standard in mass spectrometry and other analytical techniques. The compound’s stability and well-defined properties make it a preferred choice for advanced chemical and biochemical investigations.
1-Octane-d17-thiol structure
1-Octane-d17-thiol structure
Product Name:1-Octane-d17-thiol
CAS No:226999-68-4
MF:C8H18S
MW:163.398270130157
CID:244909
PubChem ID:102602309
Update Time:2025-05-24

1-Octane-d17-thiol Chemical and Physical Properties

Names and Identifiers

    • 1-Octane-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-d17-thiol
    • 1-Octanethiol-d17
    • F91205
    • 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctane-1-thiol
    • 1-OCTANE-D17-THIOL
    • 226999-68-4
    • (?H??)octane-1-thiol
    • 1-Octane-d17-thiol
    • Inchi: 1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
    • InChI Key: KZCOBXFFBQJQHH-OISRNESJSA-N
    • SMILES: SC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 163.22
  • Monoisotopic Mass: 163.22
  • Isotope Atom Count: 17
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 6
  • Complexity: 43.8
  • 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: 4.4
  • Topological Polar Surface Area: 1A^2

1-Octane-d17-thiol Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
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1-Octane-d17-thiol Related Literature

Additional information on 1-Octane-d17-thiol

Comprehensive Guide to 1-Octane-d17-thiol (CAS No. 226999-68-4): Properties, Applications, and Research Insights

1-Octane-d17-thiol (CAS No. 226999-68-4) is a deuterated derivative of octanethiol, a compound widely utilized in chemical research, material science, and analytical applications. This deuterated variant, featuring 17 deuterium atoms, offers unique isotopic labeling advantages, making it invaluable in NMR spectroscopy, kinetic studies, and tracer experiments. Its molecular formula, C8D17SH, highlights its role as a stable isotope-labeled analog for non-radioactive tracking in complex systems.

The growing demand for deuterated compounds like 1-Octane-d17-thiol is driven by advancements in pharmaceutical research and organic electronics. Researchers frequently search for terms such as "deuterated thiols applications" or "CAS 226999-68-4 uses", reflecting interest in its utility for surface modification, self-assembled monolayers (SAMs), and quantitative mass spectrometry. Its stability and low interference in spectral analysis make it a preferred choice for isotope dilution assays.

In material science, 1-Octane-d17-thiol is employed to engineer nanoparticle coatings and biofunctionalized surfaces. A trending topic in this domain is the integration of deuterated compounds in quantum dot stabilization, where its ability to reduce signal overlap in vibrational spectroscopy is highly prized. Searches for "deuterated SAMs for biosensors" underscore its relevance in diagnostic device development.

From a synthetic perspective, 226999-68-4 is synthesized via deuterium exchange or Grignard reactions with deuterated reagents. Its purity (>98%) and isotopic enrichment (>99% D) are critical for reproducibility in mechanistic studies. Recent publications highlight its role in elucidating reaction pathways in catalysis, addressing common queries like "how to use deuterated thiols in kinetic experiments".

Environmental and safety profiles of 1-Octane-d17-thiol align with standard laboratory protocols. Unlike non-deuterated thiols, its reduced volatility minimizes handling risks, a point often explored in searches for "safe deuterated solvents". Storage recommendations (-20°C under inert gas) and compatibility with glovebox techniques further enhance its appeal for air-sensitive syntheses.

The compound’s versatility extends to polymeric materials, where it acts as a chain-transfer agent in controlled radical polymerization. This application resonates with the surge in demand for deuterated polymers in neutron scattering studies, a niche yet rapidly expanding field. Keywords like "deuterated thiols in polymer chemistry" frequently appear in academic search trends.

In summary, 1-Octane-d17-thiol (CAS No. 226999-68-4) bridges gaps between fundamental research and applied science. Its alignment with hot topics like isotopic labeling, nanotechnology, and green chemistry ensures sustained relevance. For researchers navigating structure-property relationships or advanced analytical techniques, this deuterated thiol remains a cornerstone reagent.

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