1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d11 | CAS 2159-17-3. 

OVERVIEW
1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d₁₁ is a partially deuterated alkyl bromide featuring eleven deuterium atoms substituted along the hexyl chain. This isotopic modification provides a precise mass increase of +11 Da relative to the non-deuterated analogue while maintaining identical physicochemical and reactivity characteristics. The compound retains the typical electrophilic reactivity of a primary alkyl bromide, making it a valuable reagent for isotopic labelling, synthetic transformations, and analytical method development.

As a medium-chain (C₆) bromoalkane, it is frequently used as a deuterated precursor in the preparation of labelled alcohols, amines, thiols, and other derivatives. Its strong isotopic signature and predictable behavior make it particularly valuable in studies involving kinetic isotope effects, NMR spectroscopy, and mass spectrometric quantification.

ResolveMass Laboratories Inc. produces 1-Bromohexane-d₁₁ with high isotopic enrichment and exceptional purity standards, ensuring reproducible results for advanced scientific research and industrial applications.

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CHEMICAL INFORMATION

• Name: 1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d11

• Molecular Formula: C₆D₁₁Br

• Molecular Weight: 187.12 g/mol

• Isotopic Enrichment: ≥ 98 atom % D

• CAS Number: 2159-17-3.

• Stability: Stable under normal conditions; avoid strong bases and oxidizing agents

Structurally, the compound consists of a fully saturated C₆ chain bearing a terminal bromine atom. The deuteration across carbons 2 through 6 significantly alters the vibrational and spectroscopic properties without affecting the electrophilic reactivity of the bromine, making it an excellent isotopically labelled analogue for both mechanistic and analytical investigations.

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APPLICATIONS  of  1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d11 | CAS 2159-17-3. 

1. Isotopic Tracer and Internal Standard in Mass Spectrometry:
1-Bromohexane-d₁₁ serves as an ideal internal standard for GC-MS and LC-MS quantification of brominated alkanes and related compounds. Its +11 Da mass shift ensures distinct separation from non-labelled analogues, enabling accurate isotope dilution analysis and calibration in environmental, chemical, and industrial samples.

2. Synthetic Intermediate for Deuterated Organic Compounds:
The reactive bromine atom at the primary position makes this compound a useful intermediate for synthesizing a variety of deuterium-labelled derivatives, including deuterated alcohols, amines, and thiols via nucleophilic substitution reactions. Such labelled products are widely used in metabolic, pharmacokinetic, and mechanistic studies.

3. NMR Spectroscopy and Structural Studies:
Deuteration reduces proton-based signal interference, making 1-Bromohexane-d₁₁ a valuable compound for NMR spectroscopy. It can be used as a non-protonated model for studying molecular alignment, solvent interactions, and dynamic processes in liquid-state and solid-state NMR experiments.

4. Investigation of Kinetic Isotope Effects (KIE):
The presence of multiple deuterium atoms significantly alters the vibrational frequencies and reaction kinetics of bond cleavage and formation. This property allows chemists to use 1-Bromohexane-d₁₁ in kinetic isotope effect studies to understand reaction pathways and transition state behavior in halogen substitution and elimination reactions.

5. Material and Surface Science Applications:
In materials chemistry, 1-Bromohexane-d₁₁ is used as a building block for synthesizing deuterated surface modifiers and hydrophobic coatings. The deuterated chain provides enhanced contrast in neutron reflectivity and vibrational spectroscopy, aiding in the study of self-assembled monolayers (SAMs) and surface hydrophobicity.

6. Environmental Chemistry and Tracer Studies:
The compound’s high stability and isotopic distinctiveness make it suitable for environmental tracing of brominated hydrocarbons. It can be employed to monitor degradation, transport, and partitioning of long-chain organobromine compounds in soil, air, and water matrices.

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ADVANTAGES  of  1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d11 | CAS 2159-17-3. 

• High Isotopic Enrichment (≥98 atom % D): Guarantees analytical precision and reproducibility.

• Stable and Volatile: Suitable for GC-based analytical applications.

• Identical Chemical Reactivity to Non-Deuterated Analogue: Enables direct comparative studies.

• Strong Isotopic Mass Shift (+11 Da): Allows unambiguous detection in MS and isotope-tracing work.

• Broad Synthetic Utility: Acts as a precursor for numerous deuterated derivatives.

• Enhanced Spectroscopic Clarity: Minimizes proton interference in NMR and IR spectra.

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HANDLING
1-Bromohexane-d₁₁ should be handled with the same precautions as typical alkyl bromides, as it may cause irritation and release harmful vapors.

• Conduct all operations in a fume hood or ventilated area.

• Avoid inhalation, ingestion, or prolonged skin contact.

• Use gloves, protective eyewear, and laboratory coats.

• Prevent exposure to high temperatures or flames.

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QUALITY & DOCUMENTATION
All batches of 1-Bromohexane-d₁₁ produced by ResolveMass Laboratories Inc. are subjected to rigorous analytical characterization to ensure isotopic accuracy, chemical purity, and identity verification. Testing methods include:

• Mass Spectrometry (MS): Confirms molecular weight and deuterium incorporation.

• NMR Spectroscopy (^1H, ^2H, ^13C): Verifies structural configuration and isotopic substitution.

• Infrared (IR) Spectroscopy: Detects characteristic C–D and C–Br stretching frequencies.

• Gas Chromatography (GC): Confirms purity and absence of side-chain impurities.

Each product is accompanied by a Certificate of Analysis (COA), Safety Data Sheet (SDS), and traceability documentation, ensuring compliance with analytical and regulatory standards.

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SUMMARY
1-Bromohexane-2,2,3,3,4,4,5,5,6,6,6-d₁₁ is a high-purity, partially deuterated alkyl bromide designed for use in isotopic, analytical, and synthetic chemistry. Combining high deuterium content with predictable reactivity and excellent stability, it provides a versatile tool for isotope tracing, reaction mechanism elucidation, and material characterization.

ResolveMass Laboratories Inc. ensures precise isotopic enrichment, exceptional batch consistency, and comprehensive analytical documentation — making 1-Bromohexane-d₁₁ a dependable reagent for high-level research and industrial applications.