Ethyl (Methylthio)acetate - ≥98%(GC) , CAS No.4455-13-4

CAS: 4455-13-4 Cat. No.: E156475 Molecular Weight: 134.19 EC Number: 224-700-2

GRADE & PURITY ≥98%(GC)

Synonyms

(Methylthio)acetic acid ethyl ester, Ethyl alpha-(methylthio)acetate | FT-0625807 | MeSCH2CO2Et | triethoxy(prop-2-en-1-yl)silane | ACETIC ACID, 2-(METHYLTHIO)-, ETHYL ESTER | AKOS008952050 | ethyl(methylsulphanyl)acetate | ethyl(methylsulphanyl)-acetate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(Methylthio)acetic acid ethyl ester, Ethyl alpha-(methylthio)acetate | FT-0625807 | MeSCH2CO2Et | triethoxy(prop-2-en-1-yl)silane | ACETIC ACID, 2-(METHYLTHIO)-, ETHYL ESTER | AKOS008952050 | ethyl(methylsulphanyl)acetate | ethyl(methylsulphanyl)-acetate

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185534
• Canonical Smiles: CCOC(=O)CSC
• IUPAC Name: ethyl 2-methylsulfanylacetate
• InChIKey: MDIAKIHKBBNYHF-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)CSC
• WGK Germany: 3
• UN Number: 3272
• Packing Group: III
• Molecular Weight: 134.19
• Reaxy-Rn: 1744999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.459
• Flash Point(°F): 138.2 °F
• Flash Point(°C): 59 °C
• Boil Point(°C): 70-72 °C/25 mmHg
• Molecular Weight: 134.200 g/mol
• XLogP3: 1.200
• 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. Yujiao Cheng, Guijie Li, Houjiu Wu, Linhua Huang, Hua Wang.  (2021)  Identification of Light-Induced Key Off-Flavors in Ponkan Mandarin Juice Using MDGC-MS/O and GC–MS/PFPD.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34784211] [10.1021/acs.jafc.1c05465]