Ethyl 1,3-Dithiane-2-carboxylate - ≥98%(GC) , CAS No.20462-00-4

CAS: 20462-00-4 Cat. No.: E156414 Peso molecular: 192.29 Número EC: 243-838-4

GRADE & PURITY ≥98%(GC)

Synonyms

2-ethoxycarbonyl-1,3-dithiane | [1,3]dithiane-2-carboxylic acid ethyl ester | DRA87T4JKT | 6-Iodo-4-oxo-1,4-dihydro-3-quinolinecarboxylicacid | 1,3-Dithiane-2-carboxylic acid ethyl ester | 1,3-Dithiane-2-carboxylic acid, ethyl ester | 2-carboethoxy 1,3-di

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Ethyl 1,3-dithiane-2-carboxylate is an α-keto acid equivalent and bulky equivalent of acetate. It participates in syn-selective aldol reactions. It can be prepared from the reaction of ethyl diethoxyacetate and 1,3-propanedithiol in the presence of BF3/Et2O. Asymmetric oxidation of ethyl 1,3-dithiane-2-carboxylate by Modena protocol has been reported to afford trans bis-sulfoxide in 60% yield. Carbanion from ethyl 1,3-dithiane-2-carboxylate may be employed for the preparation of α-keto esters.

Specifications

Sinónimos

2-ethoxycarbonyl-1, 3-dithiane | [1, 3]dithiane-2-carboxylic acid ethyl ester | DRA87T4JKT | 6-Iodo-4-oxo-1, 4-dihydro-3-quinolinecarboxylicacid | 1, 3-Dithiane-2-carboxylic acid ethyl ester | 1, 3-Dithiane-2-carboxylic acid, ethyl ester | 2-carboethoxy 1, 3-di

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504755949
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755949
• Sonrisas canónicas: CCOC(=O)C1SCCCS1
• IUPAC Name: ethyl 1,3-dithiane-2-carboxylate
• InChIKey: ANEDZEVDORCLPM-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
• Isómeros SMILES: CCOC(=O)C1SCCCS1
• WGK Alemania: 3
• Peso molecular: 192.29
• Reaxy-Rn: 1424352
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1424352&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dithianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithianes
• Alternative Parents: Dithioacetals Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dithiane - Thioacetal - Carboxylic acid ester - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly miscible with water.
• Índice de refracción: 1.5390 to 1.5410
• Punto de inflamación (°F): 131 °F
• Punto de inflamación (°C): 55°C
• Punto de ebullición (°C): 75-77 °C/0.2 mmHg
• Punto de fusión (°C): 19-21℃
• Peso molecular: 192.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 192.028 Da
• Monoisotopic Mass: 192.028 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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