21055-41-4

Basic information

• Product Name: Methyl L-2-isothiocyanato-3-methylbutyrate
• Synonyms: METHYL L-2-ISOTHIOCYANATO-3-METHYLBUTYRATE;methyl N-(thioxomethylene)valinate;Methyl L-2-isothiocyato-3-methylbutyrate, 99%
• CAS NO: 21055-41-4
• Molecular Formula: C₇H₁₁NO₂S
• Molecular Weight: 173.23
• Mol File: 21055-41-4.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 100°C 1mm
• Flash Point: 93°C
• Appearance: /
• Density: 1.07
• Vapor Pressure: 0.0667mmHg at 25°C
• Refractive Index: 1.498
• CAS DataBase Reference: Methyl L-2-isothiocyanato-3-methylbutyrate(CAS DataBase Reference)
• NIST Chemistry Reference: Methyl L-2-isothiocyanato-3-methylbutyrate(21055-41-4)
• EPA Substance Registry System: Methyl L-2-isothiocyanato-3-methylbutyrate(21055-41-4)

Safety Data

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 2810
• HazardClass: IRRITANT-HARMFUL
• Hazardous Substances Data: 21055-41-4(Hazardous Substances Data)

Usage

General Description

Methyl L-2-isothiocyanato-3-methylbutyrate is a chemical compound with the molecular formula C9H15NOS2. It is an isothiocyanate derivative, which is commonly found in cruciferous vegetables such as broccoli, cabbage, and kale. It is known for its potential anti-cancer properties and has been studied for its ability to inhibit the growth of cancer cells. Additionally, it has been shown to have antimicrobial and insecticidal properties. Methyl L-2-isothiocyanato-3-methylbutyrate is used in research and pharmaceutical applications for its unique biological activities and potential therapeutic benefits.

InChI:InChI=1/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m0/s1

Upstream product

• 75-15-0 carbon disulfide 
• 5619-05-6 DL-valine methyl ester hydrochloride 

Relevant articles and documents

Na2S2O8-mediated efficient synthesis of isothiocyanates from primary amines in water

We have developed two green, practical, and efficient procedures, including a one-pot one, to synthesize isothiocyanates from amines and carbon disulfide via desulfurization with sodium persulfate. Water is used as the solvent. Basic conditions are necessary for good chemoselectivity for isothiocyanates. Structurally diverse linear and branched alkyl amines and aryl amines are readily converted to isothiocyanates by the two procedures in satisfactory yields. Halogens, benzylic C-H bonds, methylthio, nitro, ester, alkenyl, electron-rich or -deficient (hetero)aryls, acetylenyl, and even phenolic and alcoholic hydroxyls are well tolerated. The one-pot procedure in water can also be used to realize the preparation of chiral isothiocyanates from chiral amines, and the modification of bioactive structures with free amino groups. In large-scale preparation, simple and practical purification procedures independent of column chromatography are developed.

Gas chromatography of amino acids as N-thiocarbonyl ester derivatives.

-