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

CAS: 4455-13-4 Cat. No.: E156475 분자식: C₅H₁₀O₂S 분자량: 134.19 EC 번호: 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

동의어

(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

사양 및 순도

≥98%(GC)

보관 조건

Argon charged,Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 488185534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185534
• 정식 스마일: 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
• 이성체 SMILES: CCOC(=O)CSC
• WGK 독일: 3
• UN 번호: 3272
• 포장 그룹: III
• 분자량: 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
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Hygroscopic
• 굴절률: 1.459
• 발화점(°F): 138.2 °F
• 발화점(°C): 59 °C
• 끓는점(°C): 70-72 °C/25 mmHg
• 분자량: 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

참고 문헌

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]

자주 묻는 질문

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.