The Chemoselective Bifunctional Alkylating Agent for Pentoxifylline Synthesis, Pharmaceutical Intermediates, and Specialty Agrochemicals: 6-Bromohexan-2-one (CAS# 10226-29-6)

6-Bromohexan-2-one (CAS# 10226-29-6), also known as 6-bromo-2-hexanone, 5-oxohexyl bromide, 1-bromo-5-hexanone, or 4-bromobutyl methyl ketone, is a C6 aliphatic bromoketone with the molecular formula C₆H₁₁BrO and a molecular weight of 179.05 g/mol. Its molecular structure combines a terminal primary alkyl bromide at one end and a methyl ketone at the other end of a flexible four-carbon methylene chain, making it a bifunctional building block for sequential chemoselective transformations. The compound is a liquid at ambient temperature with a density of 1.3496 g/cm³ at 0°C, a boiling point of 214–215°C at 95.76 kPa (with decomposition), a refractive index of 1.4890, and a LogP of 2.14. It is soluble in chloroform, alcohols, and ethers, but insoluble in water.

Unlike mono-functional alkyl halides, 6-bromohexan-2-one offers two orthogonal reactive sites: the primary bromide undergoes nucleophilic substitution (SN2) with amines, alkoxides, and thiols, while the ketone can participate in condensation, reduction, and reductive amination reactions. This dual functionality is the defining feature that makes 6-bromohexan-2-one a strategically important intermediate in pharmaceutical manufacturing. The compound is typically supplied at ≥95% purity (GC) and should be stored at −20°C in a sealed container protected from moisture and light. Under GHS, it is classified with the signal word “Warning” (H302, H315, H319) and requires standard laboratory safety precautions during handling. Based on its chemical characteristics and industrial significance, this article systematically analyzes the key properties, core application areas, global market structure, regulatory landscape, and future outlook of this strategically important bromoketone building block.

Core Application Fields and Demand

Market demand for 6-bromohexan-2-one (CAS# 10226-29-6) is concentrated in three primary sectors: pharmaceutical intermediate manufacturing (approximately 50–55% of global consumption), specialty agrochemical synthesis (approximately 20–25%), and organic synthesis and specialty chemicals (approximately 20–25%). Its dual functionality and chemoselective alkylation capability serve as the core drivers of sustained demand growth.

In pharmaceutical intermediate manufacturing, 6-bromohexan-2-one is the preferred intermediate for the theobromine N-alkylation route to pentoxifylline (CAS 6493-05-6) when chemoselectivity (N- vs. O-alkylation) is paramount. Pentoxifylline is a xanthine derivative used as a peripheral vasodilator for the treatment of intermittent claudication and other conditions associated with impaired blood flow. The compound alkylates theobromine sodium salt in refluxing ethanol/water/sodium hydroxide, yielding pentoxifylline after crystallization. For pentoxifylline, the 5-oxohexyl side chain is a pharmacophoric requirement; homologation or truncation alters the N¹-alkyl substitution pattern on the xanthine core and compromises biological activity. The primary bromide in 6-bromohexan-2-one reacts with high N-selectivity, minimizing the formation of O-alkylated purine by-products that would otherwise reduce yield and require challenging purification. Compared to the chloro analog (6-chloro-2-hexanone), which requires K₂CO₃/DMSO at 70°C and produces more O-alkylated by-products, 6-bromohexan-2-one offers superior chemoselectivity and a cleaner reaction profile. The compound is also utilized in the development of active pharmaceutical ingredients (APIs) and drug candidates, serving as a versatile building block for nucleophilic substitution reactions that enable the creation of complex molecules.

In specialty agrochemical synthesis, 6-bromohexan-2-one serves as a key intermediate in the production of agrochemicals and pesticides. The bromine atom makes it a versatile building block for nucleophilic substitution reactions, enabling the creation of complex molecules for crop protection applications. The compound is employed in the synthesis of pesticide intermediates and specialty agrochemical actives.

In organic synthesis and specialty chemicals, 6-bromohexan-2-one serves as a versatile bifunctional alkylating agent for constructing complex molecular architectures. The compound is used in the synthesis of specialty chemicals, where its ability to introduce specific functional groups into organic compounds is valued. In materials science, it is utilized for modifying polymers and creating specialty coatings or adhesives. Its reactivity and structure make it valuable in research and industrial processes requiring precise chemical transformations.

Key Properties and Reactivity Profile

6-Bromohexan-2-one (CAS# 10226-29-6) is a bifunctional bromoketone whose value derives from the orthogonal reactivity of its alkyl bromide and ketone functional groups.

Key physicochemical parameters include:

• Molecular Formula: C₆H₁₁BrO
• Molecular Weight: 179.05 g/mol
• CAS Number: 10226-29-6
• EINECS Number: 233-544-4
• Synonyms: 6-Bromo-2-hexanone; 5-Oxohexyl bromide; 1-Bromo-5-hexanone; 4-Bromobutyl methyl ketone
• Appearance: Liquid at ambient temperature
• Purity: ≥95% (GC); ≥96% available
• Boiling Point: 214–215°C at 95.76 kPa (decomposition); 135–137°C at 11.97 kPa; 104–105°C at 3.19 kPa; 227.2°C at 760 mmHg (predicted)
• Density: 1.3496 g/cm³ at 0°C; 1.298 g/cm³ (predicted)
• Refractive Index: 1.4890 (estimated)
• LogP: 2.14
• Solubility: Soluble in chloroform, alcohols, ethers; insoluble in water
• Storage: −20°C, sealed, away from moisture and light
• GHS Classification: Warning; H302 (Harmful if swallowed), H315 (Causes skin irritation), H319 (Causes serious eye irritation)
• Transport Classification: Not classified as hazardous material for DOT/IATA transport

The compound’s reactivity is defined by its two orthogonal handles: the primary alkyl bromide enables nucleophilic substitution (SN2) with a wide range of nucleophiles (amines, alkoxides, thiols, azides), while the methyl ketone provides a site for condensation (aldol, Claisen-Schmidt), reduction (to secondary alcohol), reductive amination, and Baeyer-Villiger oxidation. The four-carbon methylene spacer between the reactive sites provides sufficient flexibility for the molecule to adopt the appropriate conformation for selective transformations. The chemoselectivity of the N-alkylation of theobromine is a critical advantage—the primary bromide reacts preferentially at the nitrogen center, minimizing O-alkylation side products that would otherwise reduce yield and complicate purification.

Major Market Participants

The global supply system for 6-bromohexan-2-one (CAS# 10226-29-6) features a pattern of “specialized pharmaceutical intermediate manufacturers, multinational research chemical distributors, and Chinese producers serving distinct market segments.” As a specialized bromoketone building block rather than a bulk commodity, the market is characterized by a moderate number of suppliers catering to pharmaceutical R&D, agrochemical development, and academic research.

In the global research and high-purity segment, key international suppliers include ChemScene, offering the compound under catalog number CS-0003922 with 10 g, 100 g, and other packaging options. BOC Sciences offers 6-bromo-2-hexanone as a building block for pharmaceutical intermediate synthesis. BenchChem offers the compound with standard pack sizes of 10 mg, 50 mg, 100 mg, and bulk custom, with in-stock availability and custom synthesis available on request. Fluorochem (UK) offers the compound at 96% purity under product code F224558. CymitQuimica (Indagoo brand) offers the compound at 95% purity. EvitaChem offers the compound for research applications. GlpBio offers the compound as a master of small molecules with storage at −20°C. TargetMol offers the compound for biochemical research. These suppliers serve the pharmaceutical, biotechnology, and academic research communities with products that meet rigorous quality specifications.

In the industrial and large-scale production segment, Chinese manufacturers have emerged as significant players in the global supply chain. XinChem is a reliable manufacturer and supplier of high-purity 6-bromohexan-2-one from China, offering the compound with stringent quality standards for use in pentoxifylline synthesis, pharmaceutical intermediate manufacturing, and specialty agrochemical applications. XinChem provides the compound as a liquid at ambient temperature with comprehensive quality documentation, batch-specific Certificates of Analysis (COA), customizable packaging, and globally compliant REACH, ISO 9001, and GMP-aligned manufacturing. Other Chinese suppliers include Shandong Chuancheng Pharmaceutical Co., Ltd. (山东川成医药有限公司), a manufacturer with a 53,300 m² facility and a total investment of 397 million RMB, offering the compound as a pharmaceutical intermediate. Shaanxi Dideu Medichem (陕西缔都医药化工) offers the compound as a comprehensive manufacturer of pharmaceutical intermediates and fine chemicals. Wuhan Haorong Biotechnology (武汉浩荣生物科技) and Hubei Lidu New Material Technology (湖北丽都新材料科技) are also active suppliers. Shanghai Titan Scientific (Adamas) offers the compound under product code 01002316 with a Certificate of Analysis. Ningbo Jinuo Chemicals (宁波季诺化学品) offers the compound for industrial applications. Chinese suppliers offer the compound at various purity grades (typically 95–98%) and packaging options—from grams to multi-kilogram quantities—serving both domestic and export markets.

Regional Market Dynamics

The global 6-bromohexan-2-one market exhibits distinct regional characteristics, with production concentrated in Asia-Pacific (particularly China) and consumption distributed across North America, Europe, and the Asia-Pacific region, aligned with the pharmaceutical, agrochemical, and specialty chemical industries in these regions.

The Asia-Pacific region has emerged as a significant production hub for 6-bromohexan-2-one, with China hosting numerous manufacturers and suppliers including XinChem. The region’s competitive advantages include lower production costs, established chemical infrastructure, and proximity to rapidly growing pharmaceutical and agrochemical industries. Chinese suppliers offer the compound at various purity grades (typically 95–98%) and packaging options, serving both domestic and export markets. The growing pharmaceutical R&D and API manufacturing sectors in China, India, Japan, and South Korea continue to drive regional consumption growth. The compound is classified as a pharmaceutical intermediate in the Chinese market, with multiple suppliers offering the product in packaging sizes ranging from grams to 25 kg.

North America remains a key market for high-purity and research-grade 6-bromohexan-2-one, driven by demand from the pharmaceutical industry, biotechnology companies, and academic research institutions. The United States hosts numerous research organizations, pharmaceutical companies, and contract research organizations that require high-quality bromoketone building blocks for drug discovery and development. ChemScene, BOC Sciences, and BenchChem serve the North American market with extensive distribution networks. The region’s well-established regulatory framework and emphasis on product quality support demand for high-grade research chemicals and pharmaceutical intermediates.

Europe is characterized by stringent regulatory requirements, including REACH registration, and a strong focus on quality and sustainability in pharmaceutical and chemical research. European pharmaceutical companies, agrochemical developers, and research institutions demand high-purity bromoketone building blocks with comprehensive documentation. Fluorochem (UK) and CymitQuimica serve the European market with in-stock availability. The compound is registered under REACH with EINECS number 233-544-4.

Japan represents a specialized market where 6-bromohexan-2-one is supplied for pharmaceutical research, agrochemical development, and fine chemical synthesis applications.

Regulatory and Safety Considerations

As a halogenated ketone and pharmaceutical intermediate, 6-bromohexan-2-one (CAS# 10226-29-6) is subject to regulatory oversight in major global economies. Compliance with relevant regulations is essential for market access and trade.

GHS classification and handling: 6-Bromohexan-2-one is classified with the signal word “Warning”. Hazard statements include H302 (Harmful if swallowed), H315 (Causes skin irritation), and H319 (Causes serious eye irritation). Precautionary statements include P261 (Avoid breathing dust/fume/gas/mist/vapours/spray), P264 (Wash skin thoroughly after handling), P280 (Wear protective gloves/protective clothing/eye protection/face protection), P301+P312 (IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell), P302+P352 (IF ON SKIN: Wash with plenty of soap and water), P305+P351+P338 (IF IN EYES: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do; continue rinsing), and P501 (Dispose of contents/container to an approved waste disposal plant). The compound should be stored at −20°C in a sealed container protected from moisture and light. Personal protective equipment including lab gloves, safety glasses, and a lab coat should be worn during handling, and operations should be conducted in a well-ventilated environment.

Storage and stability: 6-Bromohexan-2-one should be stored at −20°C in a sealed container away from moisture and light. The compound is sensitive to moisture and should be kept under inert atmosphere for long-term storage. It is stable under recommended storage conditions but should be kept away from strong oxidizing agents and bases.

Regulatory compliance: In the European Union, the compound must comply with REACH registration requirements for import and use. The compound has an EINECS number of 233-544-4. The substance does not contain components with endocrine-disrupting properties according to Article 57(f) of REACH at levels of 0.1% or higher. The compound is not classified as persistent, bioaccumulative, or toxic (PBT) or very persistent and very bioaccumulative (vPvB). Manufacturers and suppliers must provide comprehensive Safety Data Sheets (SDS) and maintain appropriate documentation. In the United States, 6-bromohexan-2-one is intended for research and development use only and is not intended for therapeutic, food, cosmetic, or consumer applications unless explicitly stated otherwise. For pharmaceutical intermediate applications, manufacturers must comply with relevant FDA regulations and quality standards. The compound is not a controlled substance.

Transport information: 6-Bromohexan-2-one is not classified as hazardous material for DOT/IATA transport purposes. Proper packaging, labeling, and documentation are nevertheless required for international shipping. The compound is typically shipped at ambient temperature with appropriate protection from moisture and light. The HS code for the compound is 2914790090 (halogenated derivatives of ketones).

Future Outlook

The market outlook for 6-bromohexan-2-one is positive, supported by several key growth drivers across its major application segments. While the compound remains a relatively specialized bromoketone building block, its role as the preferred intermediate for pentoxifylline synthesis and its utility in pharmaceutical and agrochemical manufacturing position it for steady growth in the coming years.

Key growth drivers include:

1. Sustained demand for pentoxifylline manufacturing: Pentoxifylline remains a widely prescribed peripheral vasodilator for intermittent claudication and other circulatory disorders. The demonstrated superiority of 6-bromohexan-2-one over the chloro analog in chemoselective N-alkylation of theobromine ensures continued demand as the preferred industrial route for pentoxifylline synthesis. The 5-oxohexyl side chain is a pharmacophoric requirement, making alternative intermediates unsuitable for producing the therapeutically active molecule.
2. Growth in pharmaceutical R&D: Increasing investment in drug discovery and development, particularly in cardiovascular, anti-inflammatory, and metabolic disease therapeutics, supports demand for versatile bifunctional building blocks like 6-bromohexan-2-one.
3. Expansion of agrochemical development: The growing global demand for novel pesticides and crop protection agents drives consumption of the compound as a key intermediate in the synthesis of agrochemical active ingredients.
4. Advantages of chemoselective bifunctional alkylation: The compound’s ability to undergo sequential chemoselective transformations—first N-alkylation via the primary bromide, followed by ketone modification—makes it increasingly valuable in modern synthetic chemistry for constructing complex molecular architectures with precise control.
5. Growth in specialty chemicals and materials science: The expanding market for specialty coatings, adhesives, and functional materials creates additional opportunities for the compound as a versatile alkylating agent and polymer modifier.

Challenges and considerations:

• Moisture sensitivity: The compound requires storage at −20°C and protection from moisture, which may increase handling and logistics costs.
• Competition from alternative alkylating agents: The market faces competition from 6-chloro-2-hexanone and 6-iodo-2-hexanone, although the bromo analog offers superior chemoselectivity for N-alkylation of theobromine.
• Limited scale: As a specialized bromoketone intermediate, the market for 6-bromohexan-2-one is smaller than that of commodity chemicals.
• Regulatory compliance: Increasingly stringent pharmaceutical and chemical regulations may require ongoing investment in quality systems and documentation.

To succeed in this evolving market landscape, suppliers must focus on product quality (particularly purity and batch-to-batch consistency), supply chain reliability, regulatory compliance, and responsive customer service. Companies that can offer high-purity products, flexible packaging options, and technical support for pharmaceutical, agrochemical, and specialty chemical applications will be well-positioned to capture growing demand.

Shanghai XinChem Co., Ltd. (XinChem)

As a world-leading supplier of organic chemicals and pharmaceutical intermediates, Shanghai XinChem Co., Ltd. (XinChem) is dedicated to meeting the innovative needs of the pharmaceutical, agrochemical, and fine chemical industries. Leveraging extensive experience and advanced manufacturing capabilities, XinChem provides high-quality 6-Bromohexan-2-one (CAS# 10226-29-6) to customers worldwide. As a trusted manufacturer and supplier based in China, XinChem combines competitive pricing, reliable supply, and exceptional service to establish itself as a preferred partner for pharmaceutical companies, agrochemical developers, and research institutions seeking this versatile bifunctional bromoketone building block.

1. Technical Advantages

Advanced Synthesis and Purification Processes
XinChem utilizes state-of-the-art manufacturing facilities and rigorous quality control measures to ensure the purity, consistency, and safety of its 6-bromohexan-2-one products. The production process incorporates established synthetic routes—including the selective bromination of 2-hexanone derivatives and the ring-opening of appropriate cyclic precursors—enabling the delivery of products with purity ≥95% (GC) and ≥96% (GC) to meet diverse application requirements. Strict process control ensures consistent product quality, minimal impurities, and batch-to-batch reproducibility, providing customers with reliable performance in pentoxifylline synthesis, pharmaceutical intermediate manufacturing, and specialty agrochemical applications.

Full-Chain Quality Control
The production process strictly adheres to international quality standards, with comprehensive quality control covering raw material sourcing, in-process monitoring, and finished product testing. Each batch is accompanied by a detailed Certificate of Analysis (COA) documenting physical and chemical properties, purity data (GC), density, refractive index, and impurity profiles. XinChem offers batch-specific COA, customizable packaging, and globally compliant REACH, ISO 9001, and GMP-aligned manufacturing.

2. Product Advantages

High Purity and Consistent Quality
XinChem offers 6-bromohexan-2-one with purity ≥95% (GC) and ≥96% (GC) available, ensuring optimal performance in pentoxifylline synthesis, pharmaceutical intermediate manufacturing, and agrochemical applications. The product’s high purity minimizes the risk of unwanted side reactions and impurities, making it suitable for demanding applications in drug discovery and pharmaceutical manufacturing.

Comprehensive Specifications
Key specifications include:

• Molecular Formula: C₆H₁₁BrO
• Molecular Weight: 179.05 g/mol
• CAS Number: 10226-29-6
• EINECS Number: 233-544-4
• Synonyms: 6-Bromo-2-hexanone; 5-Oxohexyl bromide; 1-Bromo-5-hexanone; 4-Bromobutyl methyl ketone
• Appearance: Liquid at ambient temperature
• Purity: ≥95% (GC) / ≥96% (GC) available
• Boiling Point: 214–215°C at 95.76 kPa; 104–105°C at 3.19 kPa
• Density: 1.3496 g/cm³ at 0°C
• Refractive Index: 1.4890
• LogP: 2.14
• Solubility: Soluble in chloroform, alcohols, ethers; insoluble in water
• Storage: −20°C, sealed, away from moisture and light
• GHS Classification: Warning; H302, H315, H319

Flexible Packaging Solutions
XinChem provides a range of packaging options to accommodate diverse customer needs, from laboratory-scale quantities (10 mg, 50 mg, 100 mg, 1 g) to industrial-scale packaging (5 g, 10 g, 25 g, 100 g, 500 g, 1 kg) and bulk shipments. Customized packaging solutions are available upon request, ensuring safe handling, storage, and transportation with appropriate protection from moisture and light.

3. Application Fields

As a versatile bifunctional bromoketone, 6-Bromohexan-2-one (CAS# 10226-29-6) exhibits wide application value across multiple industries:

Pharmaceutical Synthesis and Intermediates:

• Preferred intermediate for the theobromine N-alkylation route to pentoxifylline (CAS 6493-05-6), a peripheral vasodilator for intermittent claudication
• Bifunctional building block for nucleophilic substitution reactions in API synthesis
• Intermediate for drug candidates targeting cardiovascular and inflammatory diseases
• Precursor for specialty pharmaceutical molecules requiring a 5-oxohexyl side chain

Agrochemical Development:

• Key intermediate for the synthesis of pesticides and crop protection agents
• Building block for agrochemical active ingredients with improved efficacy
• Precursor for specialty agrochemicals

Organic Synthesis and Specialty Chemicals:

• Versatile bifunctional alkylating agent for constructing complex molecular architectures
• Reagent for polymer modification and specialty coatings and adhesives
• Intermediate for fragrance and flavor compounds
• Building block for materials science applications requiring precise chemical transformations

4. Service Support

Technical Expertise and Customized Solutions
XinChem’s team of experienced chemists and application engineers provides full technical support throughout the customer journey—from product selection and specification development to application guidance and troubleshooting. Whether customers require optimization of N-alkylation conditions for pentoxifylline synthesis, guidance on chemoselective transformations, or assistance with regulatory documentation, XinChem’s technical experts are ready to help. Custom synthesis and contract manufacturing with flexible scaling from R&D to commercial quantities are available upon request.

Global Logistics and Reliable Supply
With established supply chains serving markets across Europe, North America, Asia-Pacific, and beyond, XinChem ensures timely delivery and consistent product availability. The company’s logistics team manages all aspects of international shipping, including customs clearance and documentation, with appropriate temperature control (−20°C) and moisture protection for product stability.

Regulatory Support
XinChem provides comprehensive documentation to support regulatory compliance, including Safety Data Sheets (SDS), Certificates of Analysis (COA), and other required certificates. The company stays current with evolving regulatory requirements in major markets, including REACH, TSCA, and other regional regulations, helping customers navigate the complexities of global trade.

5. Reasons to Choose XinChem

• Professionalism: Extensive experience and deep expertise in bromoketone intermediate synthesis and supply.
• Quality: Rigorous quality control, high purity (≥95% to ≥96%), and adherence to international standards.
• Reliability: Stable supply, competitive pricing, and timely delivery.
• Flexibility: Customized solutions to meet diverse customer needs, including custom synthesis and packaging.
• Service: Responsive technical support and comprehensive documentation including batch-specific COA.

Contact us today to start your partnership with XinChem!

Website: www.xinchem.com

Email: sales1@xinchem.com

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