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

CAS: 25597-16-4 Cat. No.: E102791 Formule: CF₃CH=CHCO₂C₂H₅ Poids moléculaire: 168.11 Beilstein Registry Number: 2(4)1509 Numéro 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488195490

Pubchem Sid Url

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

Sourires canoniques

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+

Isomères SMILES

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

WGK Allemagne

3

CAS alternatif

406-10-0

Numéro ONU

3272

Groupe d'emballage

III

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.3601
• Point d'éclair (°F): 78.8 °F
• Point d'éclair (°C): 25° C
• Point d'ébullition (°C): 114-115°C
• Poids moléculaire: 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

Foire aux questions

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.