(E)-Ethyl 3-aMino-4,4,4-trifluorocrotonate - ≥98% , CAS No.498583-09-8

CAS: 498583-09-8 Cat. No.: E665955 Molecular Weight: 183.13

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=C(C(F)(F)F)N
• IUPAC Name: ethyl (E)-3-amino-4,4,4-trifluorobut-2-enoate
• InChIKey: NXVKRKUGIINGHD-ONEGZZNKSA-N
• INCHI: 1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3/b4-3+
• Isomeric SMILES: CCOC(=O)/C=C(\C(F)(F)F)/N
• Molecular Weight: 183.13
• Reaxy-Rn: 880144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=880144&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Vinylogous amides Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Primary aliphatic amine - Organic oxide - Alkyl fluoride - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Primary amine - 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

Chemical and Physical Properties

• Sensitivity: Light & Air sensitive
• Molecular Weight: 183.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 183.051 Da
• Monoisotopic Mass: 183.051 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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