1,3-Dibromo propane-d6 | CAS 120404-22-0

OVERVIEW

1,3-Dibromo propane-d6 | CAS 120404-22-0 is a fully deuterated alkyl dibromide widely used as a labeled reagent in synthetic chemistry, isotopic tracing, metabolic pathway studies, reaction-mechanism elucidation, and NMR applications. Structurally analogous to non-labeled 1,3-dibromopropane, this compound contains six deuterium atoms replacing all hydrogens on the propyl backbone. The isotopic substitution provides a distinctive mass shift and simplified spectroscopic profile, enabling researchers to track molecular transformations with high precision.

At ResolveMass Laboratories Inc., this isotopically enriched reagent supports a wide range of research in radiolabel-free ADME studies, environmental fate analyses, polymer chemistry, and advanced mechanistic investigations. With excellent stability and predictable reactivity, 1,3-Dibromopropane-d6 serves as a versatile intermediate wherever selective incorporation of a deuterated C3 fragment is required.

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CHEMICAL INFORMATION

Chemical Name: 1,3-Dibromopropane-d6
CAS Number: 120404-22-0
Molecular Formula: C₃D₆Br₂
Molecular Weight: 207.93 g/mol
Isotopic Enrichment: Typically ≥98% D
Functional Groups: Primary alkyl bromides (two terminal bromomethyl sites)
Key Chemical Features: High electrophilicity, efficient participation in SN2 reactions, robust thermal stability, predictable isotopic behavior.

The substitution of hydrogen with deuterium significantly alters vibrational frequencies and creates a measurable mass difference, enabling researchers to follow deuterium-labeled components in complex matrices using HRMS, LC–MS, and GC–MS techniques.

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KEY FEATURES

• Fully deuterated propyl chain (six deuterium atoms) for precise isotopic tracing

• Two reactive bromine atoms enabling difunctional alkylation

• Ideal for mechanistic studies, particularly those involving nucleophilic substitutions

• Strong spectrometric distinguishability from non-labeled analogs

• High chemical purity suitable for demanding analytical and synthetic workflows

• Useful in kinetic isotope effect (KIE) studies due to C–D bond strength enhancement

• Compatible with a wide range of solvents and reaction conditions

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APPLICATIONS  of  1,3-Dibromo propane-d6 | CAS 120404-22-0

Isotopic Tracing & HRMS Profiling

1,3-Dibromopropane-d6 is frequently used as a mass tracer due to its strong M+6 isotopic signature. The compound is highly detectable in high-resolution mass spectrometry, allowing clear separation from natural-abundance species. This makes it a powerful tool for:

• Metabolic pathway mapping

• Environmental pollutant degradation studies

• Label-transfer experiments

• Profiling reaction intermediates in synthetic pathways

Its stable isotopic label ensures consistent ionization responses and reproducible quantitative data.

Synthetic Organic Chemistry

As a bifunctional alkylating agent, 1,3-Dibromopropane-d6 readily participates in SN2 transformations to introduce a deuterated propyl spacer into diverse molecular architectures. It is widely used for synthesizing:

• Deuterated pharmaceuticals

• Labeled small molecules for mechanistic evaluations

• Deuterated polymers and materials

• Deuterated surfactants or specialty chemicals

The ability to functionalize both terminal bromine positions enables di-alkylation, cyclization, and stepwise construction of labeled intermediates.

Kinetic Isotope Effect (KIE) Studies

The enhanced C–D bond strength provides meaningful insights into reaction pathways where C–H bond cleavage is involved. Researchers can use this reagent to evaluate:

• Transition-state structures

• Rate-determining steps

• Hydrogen-transfer reactions

• Catalytic mechanisms

These applications allow deeper mechanistic understanding across catalysis, enzymatic reactions, and materials chemistry.

NMR Applications

Complete deuteration of the carbon chain eliminates proton-derived background in ¹H NMR spectra, improving spectral clarity when studying adjacent functional groups. Deuterium’s quadrupolar nature also provides supplemental information through:

• ²H NMR

• Relaxation studies

• Exchange monitoring

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ADVANTAGES FOR RESEARCH & DEVELOPMENT

1,3-Dibromopropane-d6 is a high-value reagent for laboratories requiring precise molecular tracking without the regulatory complexities of radiolabels. Its key advantages include:

• Clean fragmentation patterns and sharp isotopic signals in MS

• Simplified spectral analysis due to reduced proton interference

• Enhanced chemical stability compared to some other labeled reagents

• Excellent compatibility with synthetic workflows in organic, medicinal, and polymer chemistry

For companies developing deuterated analogs or investigating transformation pathways of small-molecule drugs, this reagent offers a reliable platform for reproducible, high-resolution analytical work.

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SUMMARY

1,3-Dibromopropane-d6 (CAS 120404-22-0) is an essential isotopically labeled reagent for researchers seeking to enhance analytical clarity, track molecular transformations, or build deuterated intermediates. With its fully deuterated backbone, strong electrophilic reactivity, and excellent compatibility with MS and NMR techniques, it plays an important role across synthetic chemistry, environmental analysis, pharmaceutical development, and mechanistic studies. ResolveMass Laboratories Inc. provides this reagent with high isotopic purity to support advanced scientific and industrial research needs.

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