Ethyl 3-benzoylacrylate - ≥90% , CAS No.17450-56-5

CAS: 17450-56-5 Cat. No.: E102471 Peso molecular: 204.22 Número EC: 621-286-9

GRADE & PURITY ≥90%

Synonyms

ethyl (2E)-4-oxo-4-phenylbut-2-enoate | Avetol | ethyl (E)-4-oxo-4-phenylbut-2-enoate | EINECS 206-855-8 | ethyl 4-oxo-4-phenylbut-2-enoate | J-640273 | D88769 | Ethyl (2E)-4-oxo-4-phenyl-2-butenoate # | AI3-10548 | EC 408-040-4 | E-ethyl-3-benzoyl-acryla

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

ethyl (2E)-4-oxo-4-phenylbut-2-enoate | Avetol | ethyl (E)-4-oxo-4-phenylbut-2-enoate | EINECS 206-855-8 | ethyl 4-oxo-4-phenylbut-2-enoate | J-640273 | D88769 | Ethyl (2E)-4-oxo-4-phenyl-2-butenoate # | AI3-10548 | EC 408-040-4 | E-ethyl-3-benzoyl-acryla

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 488195483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195483
• Sonrisas canónicas: CCOC(=O)C=CC(=O)C1=CC=CC=C1
• IUPAC Name: ethyl (E)-4-oxo-4-phenylbut-2-enoate
• InChIKey: ACXLBHHUHSJENU-CMDGGOBGSA-N
• INCHI: 1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
• Isómeros SMILES: CCOC(=O)/C=C/C(=O)C1=CC=CC=C1
• WGK Alemania: 3
• Peso molecular: 204.22
• Reaxy-Rn: 2210035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fatty acid esters Enones Enoate esters Acryloyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Fatty acid ester - Fatty acyl - Acryloyl-group - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Objetivos asociados (no humanos)

Mycobacterium tuberculosis (203094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.543
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 184-185°C
• Peso molecular: 204.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 204.079 Da
• Monoisotopic Mass: 204.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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