Ethyl 2-(Ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate - ≥96%(GC) , CAS No.571-55-1

CAS: 571-55-1 Cat. No.: E156457 Molecular Weight: 240.18 EC Number: 611-474-9

GRADE & PURITY ≥96%(GC)

Synonyms

SCHEMBL215091 | ethyl 3-ethoxy-2-(trifluoroacetyl)acrylate | ethyl (ethoxymethylidene)trifluoroacetoacetate | ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate | Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate | E1087 | SY035639 | 2-(Eth

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate has been reported to participate in the microwave-assisted synthesis of ethyl 1-[4-(2,3,3-trichloroacrylamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Specifications

Synonyms

SCHEMBL215091 | ethyl 3-ethoxy-2-(trifluoroacetyl)acrylate | ethyl (ethoxymethylidene)trifluoroacetoacetate | ethyl 2-(ethoxymethylidene)-4, 4, 4-trifluoro-3-oxobutanoate | Ethyl 2-(ethoxymethylene)-4, 4, 4-trifluoro-3-oxobutanoate | E1087 | SY035639 | 2-(Eth

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CCOC=C(C(=O)C(F)(F)F)C(=O)OCC
• IUPAC Name: ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
• InChIKey: XNGGOXOLHQANRB-UHFFFAOYSA-N
• INCHI: 1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
• Isomeric SMILES: CCOC=C(C(=O)C(F)(F)F)C(=O)OCC
• WGK Germany: 3
• Molecular Weight: 240.18
• Reaxy-Rn: 1712385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1712385&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters Alpha-branched alpha,beta-unsaturated ketones Vinylogous esters Enones Enoate esters Alpha-haloketones Acryloyl compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Alpha-haloketone - Acryloyl-group - Vinylogous ester - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Alkyl halide - Alkyl fluoride - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

• Sensitivity: Heat sensitive
• Refractive Index: 1.43
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104°C(lit.)
• Boil Point(°C): 120°C/10mmHg(lit.)
• Molecular Weight: 240.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 240.061 Da
• Monoisotopic Mass: 240.061 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1