Shandong Huashang Chemical Co., Ltd. is a high-tech enterprise specializing in the research and development, manufacturing, and sales of fine chemicals. Headquartered in Jinan, Shandong, China, we are committed to delivering high-quality products to our global partners. Currently, over 90% of our products are exported to developed markets, including North America, Europe, Japan, South Korea, and the Middle East.
Product Description
3-tert-Butoxy-3-oxopropanoic acid, with CAS No. 40052-13-9, is a high-purity organic carboxylic acid derivative, also known as Mono-tert-butyl Malonate, tert-Butyl hydrogen malonate or Propanedioic acid mono(1,1-dimethylethyl) ester. Its linear formula is (CH?)?COOCCH?COOH, which consists of a tert-butoxycarbonyl group ((CH?)?COOC-) attached to a carboxymethyl chain, combining the characteristics of esters and carboxylic acids. This product is mainly synthesized through the partial hydrolysis reaction of di-tert-butyl malonate, with high purity after distillation and recrystallization purification. It appears as a colorless to pale yellow liquid or low-melting crystalline solid (melting at 19°C) at room temperature, with no visible impurities and a slight characteristic odor. It has unique chemical reactivity due to the presence of both ester and carboxyl functional groups, making it a pivotal building block in organic synthesis. It is widely used in pharmaceutical R&D, fine chemical synthesis and material science fields, serving as a key intermediate for anti-tumor drugs (such as alectinib intermediates), a raw material for fine chemical synthesis, and a thermal stabilizer, providing reliable support for industrial production, scientific research and related application fields[1][3].
1. Physical Properties
3-tert-Butoxy-3-oxopropanoic acid is a colorless to pale yellow liquid or low-melting crystalline solid at room temperature, with no visible impurities and a slight characteristic odor. It has a molecular weight of 160.17 Da, a melting point of 19°C (lit.), and a density of 1.04 g/mL at 25°C (lit.). Its boiling point is 90°C at 2 mmHg (lit.), and the flash point is predicted to be above 60°C. It is soluble in common organic solvents such as chloroform, ethyl acetate and ethanol, and slightly soluble in water; it has slight hygroscopicity, and is prone to liquefaction when exposed to high ambient temperatures due to its low melting point. It is sensitive to light and heat, so it needs to be stored in a low-temperature, sealed, light-proof and inert atmosphere environment to maintain its stability[1].
2. Chemical Properties
Chemically, 3-tert-Butoxy-3-oxopropanoic acid is a carboxylic acid derivative containing both an ester group (-COO-) and a carboxyl group (-COOH) in its molecular structure, combining the chemical characteristics of esters and carboxylic acids. The tert-butoxycarbonyl group in the molecule has good steric hindrance and can be used as a protecting group for carboxyl groups in organic synthesis, which can be selectively deprotected under mild acidic conditions without affecting other functional groups. The carboxyl group in the molecule can undergo common carboxylic acid reactions such as esterification, amidation and condensation, while the ester group can undergo hydrolysis reactions under acid or alkaline conditions. It is relatively stable under normal temperature and pressure when stored in an inert atmosphere, but is incompatible with strong oxidants and strong bases; extreme acid-base environments or high temperatures may cause hydrolysis and decomposition, affecting its chemical properties. Its molecular structure is stable, and it is easy to purify by distillation and recrystallization, which is conducive to its application in organic synthesis and pharmaceutical R&D fields[1][3].
3. Storage & Safety Properties
Storage: It should be stored in a sealed, dry, light-proof and inert atmosphere environment at -20°C, avoiding high temperature, direct sunlight, moisture and strong oxidants. The packaging should be kept intact to prevent leakage, contamination and performance degradation; it should not be mixed with toxic, harmful, corrosive substances and strong bases. When taking, minimize the contact time with air and oxygen, and seal the packaging immediately after use to avoid oxidation and hydrolysis. It should be stored separately from other reactive chemicals, and the storage environment should be well-ventilated, with temperature strictly controlled to avoid repeated freeze-thaw cycles[2][3].
Safety: It is a toxic and corrosive substance (GHS05, GHS06, signal word: Danger), with hazard statements H314 (causes severe skin burns and eye damage) and H330 (fatal if inhaled), danger class 8 and 6.1, packaging category III, and its UN transport number is UN 2922 8/PG 3. Its hazard code is T (Toxic), risk terms include R26 (Very toxic by inhalation) and R34 (Causes burns), and safety terms are S26, S27, S36/37/39 and S45. It has high acute toxicity, with no carcinogenicity reported by ACGIH, IARC or NTP. When handling, wear appropriate protective equipment (faceshields, full-face respirator, gloves, goggles), and operate in a well-ventilated environment, avoiding breathing vapor or mist, and preventing contact with skin and eyes. Avoid prolonged or repeated exposure, and keep away from sources of ignition. In case of skin (or hair) contact, immediately remove all contaminated clothing and rinse the skin thoroughly with plenty of water; in case of eye contact, rinse cautiously with water for several minutes (remove contact lenses if present and easy to do) and continue rinsing, then seek medical advice immediately. In case of inhalation, remove the victim to fresh air and keep at rest in a position comfortable for breathing, then seek medical advice immediately. This product is for industrial, pharmaceutical R&D and scientific research use only, not for direct human or veterinary use. Disposal should be consistent with federal, state, and local regulations[2][3].
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