Ethyl 5,5,5-trifluoro-2,4-dioxopentanoate - ≥95% , CAS No.893643-18-0

CAS: 893643-18-0 Cat. No.: E590598 Molecular Weight: 212.12 EC Number: 675-089-8

GRADE & PURITY ≥95%

Synonyms

5,5,5-Trifluoro-2,4-dioxopentanoic acid ethyl ester | 5,5,5-trifluoro-2,4-dioxo-pentanoic acid ethyl ester | SY046439 | ethyl 5,5,5-trifluoro-2,4-dioxopentanoate | Ethyl 5,5,5-Trifluoro-2,4-dioxo-pentanoate | Pentanoic acid, 5,5,5-trifluoro-2,4-dioxo-, et

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5, 5, 5-Trifluoro-2, 4-dioxopentanoic acid ethyl ester | 5, 5, 5-trifluoro-2, 4-dioxo-pentanoic acid ethyl ester | SY046439 | ethyl 5, 5, 5-trifluoro-2, 4-dioxopentanoate | Ethyl 5, 5, 5-Trifluoro-2, 4-dioxo-pentanoate | Pentanoic acid, 5, 5, 5-trifluoro-2, 4-dioxo-, et

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)CC(=O)C(F)(F)F
• IUPAC Name: ethyl 5,5,5-trifluoro-2,4-dioxopentanoate
• InChIKey: ZFRNSFONDYEARZ-UHFFFAOYSA-N
• INCHI: 1S/C7H7F3O4/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h2-3H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CC(=O)C(F)(F)F
• Molecular Weight: 212.12
• Reaxy-Rn: 5933491
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5933491&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-Acylpyruvic acids
• Alternative Parents: Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 3-acylpyruvic acid - Fatty acid ester - 1,3-diketone - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl 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: 212.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 212.03 Da
• Monoisotopic Mass: 212.03 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• 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