Cas no 33500-15-1 (tert-Butyl-1,1,1-d3 Alcohol)

Technical Introduction: tert-Butyl-1,1,1-d3 Alcohol tert-Butyl-1,1,1-d3 Alcohol (C4H9OD) is a deuterated analog of tert-butanol, featuring three deuterium atoms at the methyl positions. This isotopically labeled compound is widely used in NMR spectroscopy and mechanistic studies due to its ability to reduce signal interference and enhance spectral resolution. Its stable isotopic labeling makes it valuable in kinetic and metabolic research, particularly in tracing reaction pathways or studying hydrogen-deuterium exchange processes. The compound exhibits high chemical purity and isotopic enrichment, ensuring reliability in analytical and synthetic applications. Its compatibility with organic solvents and inertness under standard conditions further support its utility in advanced chemical and biochemical research.
tert-Butyl-1,1,1-d3 Alcohol structure
tert-Butyl-1,1,1-d3 Alcohol structure
Product Name:tert-Butyl-1,1,1-d3 Alcohol
CAS No:33500-15-1
MF:C4H10O
MW:77.1400866508484
CID:294273
PubChem ID:58349880
Update Time:2025-10-24

tert-Butyl-1,1,1-d3 Alcohol Chemical and Physical Properties

Names and Identifiers

    • 2-Propan-1,1,1-d3-ol,2-methyl- (9CI)
    • 1,1,1,3,3,3-hexadeuterio-2-methyl-2-propano
    • 1,1,1,3,3,3-hexadeuterio-2-methyl-propan-2-ol
    • 1,1,1-Trideutero-2-methyl-2-propanol
    • 2-methyl(1,1,1,3,3,3-2H6)propan-2-ol
    • 2-methyl-2-propanesulfinic acid
    • 2-methyl-2-propanol-1,1,1,3,3,3-d6
    • 2-methyl-propane-2-sulfinic acid
    • 2-methylpropane-2-sulphinic acid
    • AC1L8KQ3
    • c1-4(2,3)7(5)6
    • C4H10O2S
    • NSC227866
    • t-Butanol-d(3)
    • t-butylsulfinic acid
    • trimethylmethanesulfinic acid
    • 1,1,1-Trideuterio-2-methylpropan-2-ol
    • TERT-BUTYL-1,1,1-D3 ALCOHOL,98 ATOM % D
    • TERT-BUTANOL-1,1,1-D3
    • D98112
    • 33500-15-1
    • tert-Butyl-1,1,1-d3 Alcohol
    • Inchi: 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3
    • InChI Key: DKGAVHZHDRPRBM-FIBGUPNXSA-N
    • SMILES: OC(C)(C)C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 77.092
  • Monoisotopic Mass: 77.092
  • Isotope Atom Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 5
  • Rotatable Bond Count: 0
  • Complexity: 25.1
  • 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
  • Topological Polar Surface Area: 20.2A^2
  • XLogP3: 0.5

Experimental Properties

  • PSA: 20.23000
  • LogP: 0.77720

tert-Butyl-1,1,1-d3 Alcohol Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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Additional information on tert-Butyl-1,1,1-d3 Alcohol

tert-Butyl-1,1,1-d3 Alcohol: A Comprehensive Overview

tert-butyl-1,1,1-d3 alcohol, also known by its CAS number 33500-15-1, is a unique compound that has garnered significant attention in various scientific and industrial applications. This compound is a deuterated derivative of tert-butyl alcohol, where three of the hydrogen atoms in the methyl groups are replaced with deuterium atoms. The presence of deuterium imparts distinct chemical and physical properties to the molecule, making it valuable in specialized research and manufacturing processes.

The synthesis of tert-butyl-1,1,1-d3 alcohol typically involves the catalytic hydrogenation of tert-butyl chloride using deuterium gas in the presence of a suitable catalyst. This method ensures high purity and isotopic enrichment, which are critical for its applications in fields such as nuclear magnetic resonance (NMR) spectroscopy and neutron scattering studies. Recent advancements in catalytic systems have further enhanced the efficiency and scalability of this synthesis process.

In terms of physical properties, tert-butyl-1,1,1-d3 alcohol exhibits a boiling point of approximately 82°C under standard conditions. Its molecular weight is around 87 g/mol, and it is characterized by a pleasant odor similar to that of regular tert-butyl alcohol. The compound is miscible with water and organic solvents, making it versatile for use in various chemical reactions and formulations.

The use of deuterium in tert-butyl-1,1,1-d3 alcohol significantly impacts its behavior in chemical reactions. Deuterium substitution can slow down reaction rates due to the kinetic isotope effect (KIE), which has been extensively studied in recent years. Researchers have utilized this property to investigate reaction mechanisms and transition states in complex organic reactions. For instance, studies published in the Journal of Organic Chemistry have demonstrated how deuterated tert-butyl alcohols can serve as valuable tools for probing enolate formation and alkylation processes.

In the field of materials science, tert-butyl-1,1,1-d3 alcohol has found applications as a precursor for the synthesis of advanced polymers and surfactants. Its ability to form stable emulsions and coatings has made it a key ingredient in formulations designed for industrial cleaning agents and personal care products. Recent breakthroughs in polymer chemistry have highlighted its role in creating environmentally friendly materials with enhanced durability and biodegradability.

Beyond its chemical applications, tert-butyl-1,1,1-d3 alcohol has also been explored for its potential in medical imaging and drug delivery systems. Its isotopic properties make it an ideal candidate for use in positron emission tomography (PET) scans and other diagnostic techniques. Ongoing research at leading medical institutions is focusing on optimizing its pharmacokinetics to improve its efficacy as a contrast agent.

The environmental impact of tert-butyl-1,1,1-d3 alcohol has also been a topic of interest among scientists. Studies conducted by environmental agencies have shown that it biodegrades efficiently under aerobic conditions without leaving harmful residues. This characteristic aligns with global efforts to develop sustainable chemicals that minimize ecological footprint.

In conclusion, tert-butyl-1,1,1-d3 alcohol, with its unique isotopic composition and versatile chemical properties, continues to play a pivotal role across multiple disciplines. From fundamental research to industrial applications, this compound exemplifies the importance of deuterated reagents in advancing scientific knowledge and technological innovation.

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