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

CAS: 4455-13-4 Cat. No.: E156475 分子式: C₅H₁₀O₂S 分子量: 134.19 EC番号: 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

同義語

(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

仕様と純度

≥98%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488185534
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488185534
• カノニカル・スマイル: 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
• 異性体SMILES: CCOC(=O)CSC
• WGKドイツ: 3
• UN番号: 3272
• 包装グループ: III
• 分子量: 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
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Hygroscopic
• 屈折率: 1.459
• 引火点（°F）: 138.2 °F
• 引火点（°C）: 59 °C
• 沸点（°C）: 70-72 °C/25 mmHg
• 分子量: 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

参考文献

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]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4455-13-4, the molecular formula is C5H10O2S, and the molecular weight is 134.19 g/mol. InChIKey MDIAKIHKBBNYHF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.