5326-92-1

Basic information

• Product Name: 3-methylbutyl chloroacetate
• Synonyms: 3-methylbutyl chloroacetate;Chloroacetic acid 3-methylbutyl ester;Chloroacetic acid isopentyl ester;UZQBACINTKFBSX-UHFFFAOYSA-N
• CAS NO: 5326-92-1
• Molecular Formula: C₇H₁₃ClO₂
• Molecular Weight: 164.62992
• EINECS: 226-207-8
• Mol File: 5326-92-1.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 184.5°C at 760 mmHg
• Flash Point: 74.5°C
• Appearance: /
• Density: 1.033g/cm³
• Vapor Pressure: 0.73mmHg at 25°C
• Refractive Index: 1.428
• CAS DataBase Reference: 3-methylbutyl chloroacetate(CAS DataBase Reference)
• NIST Chemistry Reference: 3-methylbutyl chloroacetate(5326-92-1)
• EPA Substance Registry System: 3-methylbutyl chloroacetate(5326-92-1)

Safety Data

• Hazardous Substances Data: 5326-92-1(Hazardous Substances Data)

Usage

General Description

3-methylbutyl chloroacetate is a chemical compound with the molecular formula C7H13ClO2. It is an ester derivative of chloroacetic acid and 3-methylbutanol. The compound is a colorless liquid with a fruity odor and is commonly used as a flavoring agent in the food industry. It is also used as a fragrance compound in the production of perfumes and cosmetics. 3-methylbutyl chloroacetate is also used in the synthesis of other organic compounds and as a solvent in chemical reactions. Due to its pleasant smell and low toxicity, it is considered a relatively safe and versatile chemical for various applications.

InChI:InChI=1/C7H13ClO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3

Upstream product

• 42345-82-4 (E)-1,2-dichloro-1-ethoxy-ethene 
• 123-51-3 i-Amyl alcohol 
• 79-11-8 chloroacetic acid 
• 79-04-9 chloroacetyl chloride 

Downstream Products

• 36556-15-7 (4-oxo-2-phenyl-4H-chromen-7-yloxy)-acetic acid isopentyl ester 
• 100618-40-4 N-phenyl-glycine isopentyl ester 
• 103-01-5 N-Phenylglycine 
• 101674-35-5 Isopentyloxycarbonylmethyl-triphenyl-phosphonium-chlorid 

Relevant articles and documents

New Diesters Derived from Piperine: In silico Study and Evaluation of Their Antimicrobial Potential

Piperine, previously extracted from black pepper (Piper nigrum L.), was used as a precursor for the synthesis of twelve new diester derivatives. The final products were obtained through the bimolecular nucleophilic substitution reaction (SN2) of the alkyl 2-chloroacetates and the salt of piperic acid, obtained from the basic hydrolysis of piperine. The compounds were synthesized with yields of 55-84% and characterized by infrared spectroscopy and 1H and 13C nuclear magnetic resonance. The evaluation of the compounds’ potential as new drug candidates was done through an in silico study of ADME properties (absorption, distribution, metabolization and excretion) and evaluation of antimicrobial activity against bacterial strains (Staphylococcus aureus and Pseudomonas aeruginosa), yeasts (Candida albicans and Candida tropicalis) and filamentous fungi (Aspergillus fumigatus, Aspergillus flavus and Aspergillus niger). The in silico study showed that the compounds were good drug candidates and antimicrobial evaluation demonstrated that 9 of the 12 compounds exhibited a minimum inhibitory concentration (MIC) ranging 1024-256 μg mL?1

Preparation method of novel thermosensitive ionic liquid and method for synthesizing chloracetate catalytically

The invention discloses an acid functionalized-temperature controlled ternary heteropolyacid ionic liquid and a preparation method thereof, as well as an esterification method for synthesizing chloracetate catalytically. The structural formula of the heteropolyacid ionic liquid is as shown in a formula (I). The ionic liquid has a temperature responding characteristic during esterification reactionof chloroacetic acid and chloroacetic acid, is mixed with a reactant as one phase at the reaction temperature, and is further divided into two phases with the product when the temperature is reducedto a room temperature after the reaction. A catalyst and a reaction product can be separated quickly by simple filtration. The ionic liquid not only has the advantages of being convenient to recover and free of waste acid emission, but also has the characteristics of being high in esterification efficiency, good in repeated using performance and the like.