Ethyl 4,4,4-trifluorocrotonate - ≥98% , CAS No.25597-16-4

CAS: 25597-16-4 Cat. No.: E102791 Fórmula: CF₃CH=CHCO₂C₂H₅ Peso molecular: 168.11 Beilstein Registry Number: 2(4)1509 Número CE: 607-752-4

GRADE & PURITY ≥98%

Synonyms

AM20090309 | ethyl 4,4,4-trifluoro-(E)-butenoate | EN300-51154 | 2-BUTENOIC ACID,4,4,4-TRIFLUORO-,ETHYL ESTER,(2E)- | ETHYL TRANS-4,4,4-TRIFLUOROCROTONATE | J-521320 | F8881-7852 | NSC374114 | NSC-374114 | (E)-ETHYL 4,4,4-TRIFLUOROBUT-2-ENOATE | J-016064

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AM20090309 | ethyl 4,4,4-trifluoro-(E)-butenoate | EN300-51154 | 2-BUTENOIC ACID,4,4,4-TRIFLUORO-,ETHYL ESTER,(2E)- | ETHYL TRANS-4,4,4-TRIFLUOROCROTONATE | J-521320 | F8881-7852 | NSC374114 | NSC-374114 | (E)-ETHYL 4,4,4-TRIFLUOROBUT-2-ENOATE | J-016064

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488195490

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195490

Sorrisos canónicos

CCOC(=O)C=CC(F)(F)F

IUPAC Name

ethyl (E)-4,4,4-trifluorobut-2-enoate

InChIKey

ZKRJCMKLCDWROR-ONEGZZNKSA-N

INCHI

1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+

SMILES isoméricas

CCOC(=O)/C=C/C(F)(F)F

WGK Alemanha

3

CAS alternativo

406-10-0

Número UN

3272

Grupo de embalagem

III

Peso molecular

168.11

Beilstein

2(4)1509

Reaxy-Rn

1772948

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1772948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Enoate esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Índice de refração: 1.3601
• Ponto de inflamação (°F): 78.8 °F
• Ponto de inflamação (°C): 25° C
• Ponto de ebulição (°C): 114-115°C
• Peso molecular: 168.110 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 168.04 Da
• Monoisotopic Mass: 168.04 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 25597-16-4, the molecular formula is C6H7F3O2, and the molecular weight is 168.11 g/mol. InChIKey ZKRJCMKLCDWROR-ONEGZZNKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.