Ethyl benzoylacetate - technical grade, ≥90% , CAS No.94-02-0

CAS: 94-02-0 Cat. No.: E434596 Summenformel: C₁₁H₁₂O₃ Molekulargewicht: 192.21 Beilstein Registry Number: 389944 EG-Nummer: 202-295-3

QUALITÄT & REINHEIT Technical grade, ≥90%

Synonyms

STR00545 | K8CHJ4MKM0 | W-100219 | CAS-94-02-0 | DTXSID4047094 | BRN 0389944 | Q27282091 | 3-oxo-3-phenylpropionic acid ethyl ester | 3-oxo-3-phenyl-propionic acid ethyl ester | Ethyl benzoylacetate, redist., >=97.0% (HPLC) | NSC 227214 | 3-OXO-3-PHENYLPR

Storage

Room temperature

Übersicht

General Description

Ethyl benzoylacetate is an ester. It undergoes microbial reduction by bakers′ yeast ( Saccharomyces cerevisiae ), Beauveria sulfurescens or Geotrichum candidum to afford ethyl ( S )-3-hydroxy-3-phenylpropionate. It undergoes Claisen condensation reaction with malononitrile to afford 2-cyano-5-phenyl-3,5-dioxopentanonitrile which on cyclization followed by coupling with diazonium salts yields azo derivatives.

Application

Ethyl benzoylacetate was sed in the preparation of: triazipinones ethyl 2-fluoro-2-benzolyacetate 1,2,4-triazolo[1,5- a ]pyrimidine antibiotic essramycin benzo[ c ]furan-4,7-diones iodonium ylides

Spezifikationen

Synonyme

STR00545 | K8CHJ4MKM0 | W-100219 | CAS-94-02-0 | DTXSID4047094 | BRN 0389944 | Q27282091 | 3-oxo-3-phenylpropionic acid ethyl ester | 3-oxo-3-phenyl-propionic acid ethyl ester | Ethyl benzoylacetate, redist., >=97.0% (HPLC) | NSC 227214 | 3-OXO-3-PHENYLPR

Spezifikationen & Reinheit

technical grade, ≥90%

Storage

Room temperature

Note

Technische Qualität

Reinheit

≥90%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CC(=O)C1=CC=CC=C1

IUPAC Name

ethyl 3-oxo-3-phenylpropanoate

InChIKey

GKKZMYDNDDMXSE-UHFFFAOYSA-N

INCHI

1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Isomere SMILES

CCOC(=O)CC(=O)C1=CC=CC=C1

WGK Deutschland

2

RTECS

AF4878000

Molekulargewicht

192.21

Beilstein

389944

Reaxy-Rn

389944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=389944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: alcohol: miscible; diethyl ether: miscible; water: insoluble
• Brechungsindex: 1.52
• Flammpunkt (°F): 284 °F
• Flammpunkt (°C): 140℃
• Siedepunkt (°C): 265-270°C
• Molekulargewicht: 192.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1