Methyl 3-methylthiopropionate - ≥98% , CAS No.13532-18-8

CAS: 13532-18-8 Cat. No.: M302466 Molecular Weight: 134.2 EC Number: 236-883-6

GRADE & PURITY ≥98%

Synonyms

Methyl 3-(methylthio)propionate, 98% | Methyl beta -methylmercaptopropionate | METHYL-3-METHYLTHIOPROPIONATE [FCC] | Propanoic acid, 3-(methylthio)-, methyl ester | 3-(Methylthio)propionic Acid Methyl Ester | AKOS008902908 | CHEBI:173552 | METHYL 3-METHYL

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Product Introduction

Methyl 3-methylthiopropyl ester was the main ester exerting flavor in juice made from fresh cut pineapple;

Application

3-methylmercaptopropyl ester (MMPA) was prepared using methyl 3-methylthiopropyl ester to study the demethylation of dimethylsulfopropanoate and MMPA by aerobic marine bacteria to produce 3-mercaptopropionate.3 - (methylthio) propionic acid was prepared using methyl 3-methylthiopropyl ester to investigate the catabolic effect of lactococci on methionine by 13C nuclear magnetic resonance and gas chromatography.

Specifications

Synonyms

Methyl 3-(methylthio)propionate, 98% | Methyl beta -methylmercaptopropionate | METHYL-3-METHYLTHIOPROPIONATE [FCC] | Propanoic acid, 3-(methylthio)-, methyl ester | 3-(Methylthio)propionic Acid Methyl Ester | AKOS008902908 | CHEBI:173552 | METHYL 3-METHYL

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183516
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183516
• Canonical Smiles: COC(=O)CCSC
• IUPAC Name: methyl 3-methylsulfanylpropanoate
• InChIKey: DMMJVMYCBULSIS-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
• Isomeric SMILES: COC(=O)CCSC
• Molecular Weight: 134.2
• Reaxy-Rn: 1745077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1745077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.465(lit.)
• Flash Point(°C): 72 °C；161.6 °F
• Boil Point(°C): 74-75 °C/13 mmHg(lit.)
• Molecular Weight: 134.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 134.04 Da
• Monoisotopic Mass: 134.04 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Bo Sui, Yuxin Wang, Shanshan Ma, Shihao Sun, Hui Xi, Dingzhong Wang, Shusheng Zhang, Hongtu Zhang, Wuduo Zhao.  (2025)  Synergistic Ionization via Plasma-Droplet Coupling in an LTP-DESI Hybrid Source for Sensitive Analysis of Volatile Aroma Compounds.  ANALYTICAL CHEMISTRY,      [PMID:41171106] [10.1021/acs.analchem.5c04362]