Description

Methyl 2-Isothiocyanato-3-Methyl-Butanoate is a specialized organic compound featuring both an isothiocyanate and an ester functional group. This unique bifunctional structure makes it a valuable high-purity building block for synthetic chemistry, particularly in the development of novel active ingredients. It is primarily sought by pharmaceutical and agrochemical research & development teams for use in medicinal chemistry and crop protection synthesis.

Application

• Pharmaceutical Intermediate: A key synthon for the synthesis of novel drug candidates, particularly those targeting specific enzyme inhibition.
• Agrochemical Research: Used in the development of new herbicides, fungicides, or insecticides due to its reactive isothiocyanate moiety.
• Chemical Biology Probe Synthesis: Serves as a precursor for creating activity-based probes to study enzyme function and mechanism.
• Peptidomimetic Chemistry: Incorporated into peptide analogs to introduce conformational constraints or novel bioactivity.
• Organic Synthesis Building Block: Utilized in multi-step synthetic routes for constructing complex heterocycles or functionalized molecules.
• Material Science Research: Potential monomer or cross-linking agent in the development of specialized polymers.

Basic Information

Product Name	Methyl 2-Isothiocyanato-3-Methyl-Butanoate
CAS No.	114877-91-7
Molecular Formula	C7H11NO2S
Molecular Weight	173.23 g/mol
Synonyms	Methyl 2-isothiocyanato-3-methylbutyrate; 2-Isothiocyanato-3-methylbutyric Acid Methyl Ester; Methyl 3-Methyl-2-isothiocyanatobutanoate; L-Valine, N-isothiocyanato-, methyl ester; Methyl NCS-Valinate; Methyl 2-(isothiocyanato)-3-methylbutanoate
EINECS	Contact for details

Quality Control

Our production of Methyl 2-Isothiocyanato-3-Methyl-Butanoate adheres to stringent internal quality standards to ensure batch-to-batch consistency and high purity for research applications. Each lot is characterized by modern analytical techniques including HPLC, GC, NMR, and IR spectroscopy. A comprehensive Certificate of Analysis (COA) detailing identity, purity, and impurity profiles is provided with every shipment.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place at a controlled room temperature (typically 15-25°C). This compound is moisture-sensitive and should be handled under an inert atmosphere for long-term stability.

Specification

Item	Specification
Appearance	Colorless to pale yellow liquid
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Water Content (KF)	≤ 0.5%

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.