Ethyl 2-ethoxy-4-oxo-4,5-dihydrofuran-3-carboxylate - ≥98% , CAS No.36717-48-3

CAS: 36717-48-3 Cat. No.: E1003159 PubChem CID: 13791062

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C(=O)CO1)C(=O)OCC
• IUPAC Name: ethyl 2-ethoxy-4-oxofuran-3-carboxylate
• InChIKey: PGMYNVMHWVMOPP-UHFFFAOYSA-N
• INCHI: 1S/C9H12O5/c1-3-12-8(11)7-6(10)5-14-9(7)13-4-2/h3-5H2,1-2H3
• Isomeric SMILES: CCOC1=C(C(=O)CO1)C(=O)OCC
• Alternate CAS: 36717-48-3
• PubChem CID: 13791062

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanones
• Alternative Parents: Vinylogous esters Enoate esters Ketene acetals Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-furanone - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Cyclic ketone - Ketone - Ketene acetal or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone 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

• Molecular Weight: 200.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 200.068 Da
• Monoisotopic Mass: 200.068 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 279.000
• 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