For professionals in chemical research and development, a thorough understanding of key chemical compounds is essential for efficient synthesis and application. Tert-Butyl 3-oxobutanoate, identified by its CAS number 1694-31-1, is a versatile organic compound widely utilized across various industries, notably in pharmaceutical and fine chemical synthesis. With a molecular formula C8H14O3 and a molecular weight of 158.20 g/mol, this beta-keto ester presents a unique combination of chemical properties that make it a valuable building block.

Chemical Identity and Properties

Tert-Butyl 3-oxobutanoate is structurally characterized as a tert-butyl ester of acetoacetic acid. Its common synonyms include tert-butyl acetoacetate, 3-Oxobutanoic acid 1,1-dimethylethyl ester, and tert-Butyl 3-oxobutanoate. Typically, it presents as a liquid with a specific density and boiling point, crucial parameters for handling and reaction design. Information regarding its flash point (around 66.5 °C) indicates its flammability, requiring appropriate safety measures during storage and use. Its refractive index and spectral data, such as 1H NMR, further aid in identification and quality control. When sourcing this chemical, confirming these basic properties through reliable supplier data is important.

Applications Across Industries

The primary utility of tert-Butyl 3-oxobutanoate lies in its role as a synthetic intermediate. In pharmaceutical synthesis, it serves as a crucial building block for constructing complex molecular architectures often found in APIs. Its beta-keto ester functionality allows for participation in a variety of condensation and alkylation reactions. The tert-butyl group acts as a convenient protecting group, which can be selectively removed when necessary, simplifying multi-step synthetic routes. Beyond pharmaceuticals, it finds applications in the synthesis of agrochemicals and other fine chemicals, contributing to the development of new materials and products. Understanding these diverse applications helps R&D scientists and product formulators identify its potential in their own projects.

Sourcing and Procurement Insights

For professionals looking to buy tert-Butyl 3-oxobutanoate (CAS 1694-31-1), sourcing from reputable manufacturers and suppliers is key. China is a major hub for chemical production, offering numerous companies that can provide this intermediate. When evaluating potential suppliers, consider factors such as purity (typically ≥97%), production capacity, and consistent quality. It is advisable to obtain detailed product specifications and Certificates of Analysis (CoAs) to ensure the material meets your specific requirements. Many suppliers offer competitive pricing for bulk orders, making it an attractive option for industrial-scale synthesis. If you are looking for a reliable manufacturer or supplier for CAS 1694-31-1, exploring online chemical databases and industry directories can connect you with potential partners.

Safety and Handling Recommendations

As with any chemical compound, safe handling practices are essential when working with tert-Butyl 3-oxobutanoate. Ensure you consult the Safety Data Sheet (SDS) provided by the supplier for detailed information on potential hazards, personal protective equipment (PPE) recommendations, and emergency procedures. Proper ventilation, avoidance of ignition sources, and appropriate storage conditions are vital for safe laboratory and industrial use.

In conclusion, tert-Butyl 3-oxobutanoate (CAS 1694-31-1) is a highly versatile and important chemical intermediate. A comprehensive understanding of its properties and applications, coupled with strategic sourcing from qualified manufacturers, empowers chemists and procurement specialists to effectively leverage this compound in their synthetic endeavors.