Ethyl 2,3-epoxypropionate - ≥90% , CAS No.4660-80-4

CAS: 4660-80-4 Cat. No.: E138878 Fórmula: C₅H₈O₃ Peso molecular: 116.12 Número CE: 225-105-0

GRADE & PURITY ≥90%

Synonyms

Ethyl 2,3-epoxypropanoate | 2-Oxiranecarboxylic acid, ethyl ester | ethyl glycidate | Oxirane-2-carboxylic acid, ethyl ester | SCHEMBL563498 | FT-0689824 | MFCD03788453 | F30214 | DTXSID401317010 | AS-19334 | 5-(3-cyclopenta-2,4-dien-1-ylpropyl)cyclopenta

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

Ethyl 2,3-epoxypropanoate | 2-Oxiranecarboxylic acid, ethyl ester | ethyl glycidate | Oxirane-2-carboxylic acid, ethyl ester | SCHEMBL563498 | FT-0689824 | MFCD03788453 | F30214 | DTXSID401317010 | AS-19334 | 5-(3-cyclopenta-2,4-dien-1-ylpropyl)cyclopenta

Especificações e pureza

≥90%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥90%

Nomes e identificadores

• Pubchem Sid: 504756611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756611
• Sorrisos canónicos: CCOC(=O)C1CO1
• IUPAC Name: ethyl oxirane-2-carboxylate
• InChIKey: LSGWSXRILNPXKJ-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3
• SMILES isoméricas: CCOC(=O)C1CO1
• WGK Alemanha: 3
• Peso molecular: 116.12
• Reaxy-Rn: 383621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Epoxides
      • Subclass Oxirane carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Epoxides
• Subclass: Oxirane carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxirane carboxylic acids
• Alternative Parents: Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxirane carboxylic acid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive.
• Índice de refração: 1.42
• Ponto de inflamação (°F): 118.4 - 120.2 °F
• Ponto de inflamação (°C): 48 - 49 °C
• Ponto de ebulição (°C): 164-165°C
• Peso molecular: 116.110 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referências

1. Zhe Dou, Peng Jia, Xiaoyu Chen, Zheng Wu, Guochao Xu, Ye Ni.  (2022)  Structural and mechanistic insights into enantioselectivity toward near-symmetric esters of a novel carboxylesterase RoCE.  Catalysis Science & Technology,  12  (24): (7448-7456).  [PMID:] [10.1039/D2CY01542K]