777-80-0

Basic information

• Product Name: methyl 3-(phenylthio)isobutyrate
• Synonyms: methyl 3-(phenylthio)isobutyrate;2-Methyl-3-(phenylthio)propanoic acid methyl ester;Einecs 212-290-8
• CAS NO: 777-80-0
• Molecular Formula: C₁₁H₁₄O₂S
• Molecular Weight: 210.29266
• EINECS: 212-290-8
• Mol File: 777-80-0.mol
• Article Data: 21

Chemical Properties

• Boiling Point: 301.1°C at 760 mmHg
• Flash Point: 135.7°C
• Appearance: /
• Density: 1.1g/cm³
• Vapor Pressure: 0.00107mmHg at 25°C
• Refractive Index: 1.54
• CAS DataBase Reference: methyl 3-(phenylthio)isobutyrate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl 3-(phenylthio)isobutyrate(777-80-0)
• EPA Substance Registry System: methyl 3-(phenylthio)isobutyrate(777-80-0)

Safety Data

• Hazardous Substances Data: 777-80-0(Hazardous Substances Data)

Usage

General Description

Methyl 3-(phenylthio)isobutyrate is a chemical compound that is derived from isobutyric acid and phenylthiol. It is commonly used as a fragrance ingredient and flavoring agent in various consumer products. methyl 3-(phenylthio)isobutyrate has a strong, sweet, and fruity odor, making it popular in perfumes, colognes, and food flavorings. It has also been studied for its potential as an anti-inflammatory and anti-cancer agent. Methyl 3-(phenylthio)isobutyrate is mainly used in the production of cosmetics, personal care products, and food and beverage applications.

InChI:InChI=1/C11H14O2S/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Upstream product

• 80-62-6 methacrylic acid methyl ester 
• 882-33-7 diphenyldisulfane 
• 124-41-4 sodium methylate 
• 15570-03-3 d-thiophenol 
• 108-98-5 thiophenol 
• 98-09-9 benzenesulfonyl chloride 

Downstream Products

• 131981-82-3 3-Benzenesulfinyl-2-methyl-propionic acid methyl ester 
• 66349-63-1 methyl (Z)-2-methyl-3-(phenylthio)-2-propenoate 
• 71847-74-0 methyl (E)-2-methyl-3-(phenylthio)-2-propenoate 
• 139193-52-5 Methyl 2-methyl-3-chloro-3-phenylthiopropionate 
• 121783-49-1 (S)-(+)-2-methyl-3-(phenylthio)propan-1-ol 
• 101212-36-6 (R)-(-)-2-methyl-3-(phenylthio)propan-1-ol 
• 63365-87-7 (+/-)-2-methyl-3-(phenylthio)propan-1-ol 
• 366454-91-3 phenyl[(2S)-3-[(tert-butyldiphenylsilyl)oxy]-2-methylpropan-1-yl]sulfide 
• 131981-88-9 3-Benzenesulfinyl-3-fluoro-2-methyl-propionic acid methyl ester 
• 139193-39-8 (2R,3R)-2-Methyl-5-oxo-5-phenyl-3-phenylsulfanyl-pentanoic acid methyl ester 
• 139193-39-8 (2S,3R)-2-Methyl-5-oxo-5-phenyl-3-phenylsulfanyl-pentanoic acid methyl ester 
• 139193-40-1 (2S,3S)-2,6,6-Trimethyl-5-oxo-3-phenylsulfanyl-heptanoic acid methyl ester 
• 139193-40-1 (2R,3S)-2,6,6-Trimethyl-5-oxo-3-phenylsulfanyl-heptanoic acid methyl ester 
• 139193-38-7 (2S,3S)-2-Methyl-5-oxo-3-phenylsulfanyl-heptanoic acid methyl ester 

Relevant articles and documents

Thiol-ene grafting from polylactic acid, polycaprolactone, and polyhydroxybutyrate

Thiol-ene additions of different monomers from multi-thiol functionalized biodegradable polymers are analyzed in this study. These monomers include quaternary ammonium groups known for their biological activities; and also methyl methacrylate (MMA) and hydroxyethyl methacrylate (HEMA), which are used to control the hydrophilic-hydrophobic balance in the issued copolymers. Monomer conversion and the resulting polymer structures are confirmed principally by 1H nuclear magnetic resonance (NMR) spectra. Model reactions are first conducted with thiophenol, and then polylactic acid (PLA), polycaprolactone (PCL), and polyhydroxybutyrate (PHB) multi-thiol functionalized polymers are successfully used. The structures of the obtained products are analyzed by 1H NMR spectra: all the reactions are kinetically controlled and monomer additions are controllable. Chain transfer constants of the used monomers to the multi-thiol functionalized PLA are between 1.4 and 1.9. The obtained products were also characterized by size-exclusion chromatography (SEC), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA).

The Effect of Viscosity on the Diffusion and Termination Reaction of Organic Radical Pairs

The effect of viscosity on the diffusion efficiency (Fdif) of an organic radical pair in a solvent cage and the termination mechanism, that is, the selectivity of disproportionation (Disp) and combination (Comb) of the geminated caged radical pair and the diffused radicals encountered, were investigated quantitatively by following the photolysis of dimethyl 2,2′-azobis(2-methylpropionate) (V-601) in the absence and presence of PhSD. Fdif and Disp/Comb selectivity outside the cage [Disp(dif)/Comb(dif)] are highly sensitive to the viscosity. In contrast, the Disp/Comb selectivity inside the cage [Disp(cage)/Comb(cage)] is rather insensitive. The difference in viscosity dependence between Disp(cage)/Comb(cage) and Disp(dif)/Comb(dif) is explained by the spin state of the radical pair inside and outside the cage and the spin state dependent configurational changes of the radical pair upon their collision. Given that the configurational change of the radicals associates the displacement and reorganization of solvents around the radicals, the termination outside the cage, which requires larger change than that inside the cage, is highly viscosity dependent. Furthermore, while the bulk viscosity of each solvent shows good correlation with Fdif and Disp/Comb selectivity, microviscosity is the better parameter predicting Fdif and Disp(dif)/Comb(dif) selectivity regardless of the solvents.

Supported cobalt complex-catalysed conjugate addition of indoles, amines and thiols to α,β-unsaturated compounds

A highly active and reusable supported Co(ii) complex on SBA-15 shows an excellent activity and selectivity to target products in aza- and thia-Michael conjugate additions of indoles, amines and thiols to α,β-unsaturated compounds under solventless mild reaction conditions. The Co-catalyst was also highly reusable and comparably more active than related catalysts in the reaction.