Ethyl benzoylacetate

Ethyl benzoylacetate Basic information
Product Name:Ethyl benzoylacetate
Synonyms:AKOS 92622;AKOS BBS-00004233;3-OXO-3-PHENYLPROPIONIC ACID ETHYL ESTER;LABOTEST-BB LTBB001316;ETHYL BENZOYLACETATE;ETHYL BETA-KETO-BETA-PHENYLPROPIONATE;Ethyl 3-phenyl-3-oxopropanoate;ETHYL 3-PHENYL-3-OXOPROPIONATE
CAS:94-02-0
MF:C11H12O3
MW:192.21
EINECS:202-295-3
Product Categories:Pyridines;Pharmaceutical Intermediates;1
Mol File:94-02-0.mol
Ethyl benzoylacetate Structure
Ethyl benzoylacetate Chemical Properties
Melting point <0 °C
Boiling point 265-270 °C (lit.)
density 1.11 g/mL at 25 °C (lit.)
vapor density 6.6 (vs air)
vapor pressure 1 hPa (108 °C)
FEMA 2423 | ETHYL BENZOYLACETATE
refractive index n20/D 1.52(lit.)
Fp 147 °F
storage temp. Store below +30°C.
solubility alcohol: miscible
form Powder
pka9.85±0.23(Predicted)
color Brown
Odorat 100.00 %. fruity cherry naphthyl hawthorn cumin phenolic almond spicy woody maraschino cherry
Odor Typefruity
Water Solubility INSOLUBLE
Sensitive Light Sensitive
Merck 14,3767
JECFA Number834
BRN 389944
InChIKeyGKKZMYDNDDMXSE-UHFFFAOYSA-N
LogP1.87
CAS DataBase Reference94-02-0(CAS DataBase Reference)
NIST Chemistry ReferenceEthyl benzoylacetate(94-02-0)
EPA Substance Registry SystemBenzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0)
Safety Information
Safety Statements 24/25
WGK Germany 2
RTECS AF4878000
Autoignition Temperature375 °C DIN 51794
TSCA Yes
HazardClass IRRITANT
HS Code 29183000
ToxicityLD50 orally in Rabbit: > 5000 mg/kg
MSDS Information
ProviderLanguage
Ethyl 3-phenyl-3-oxopropanoate English
SigmaAldrich English
ACROS English
ALFA English
Ethyl benzoylacetate Usage And Synthesis
Chemical PropertiesBrownish liquid
Chemical PropertiesEthyl benzoylacetate has a brandy-like odor and sweet, woody, cherry, phenolic-like flavor.
UsesEthyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
UsesEthyl benzoylacetate (Benzoylacetic acid ethyl ester) was used to prepare ethyl 2-fluoro-2-benzolyacetate. It was also used to synthesize iodonium ylides.
UsesEthyl benzoylacetate (Best) is used as an intermediate for different organic synthesis Product Data Sheet
PreparationBy condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.
DefinitionChEBI: Ethyl 3-oxo-3-phenylpropanoate is an aromatic ketone.
Taste threshold valuesTaste characteristics at 10 ppm: sweet, cherry, fruity, berry-like with woody, jamy notes.
Synthesis Reference(s)Journal of Medicinal Chemistry, 28, p. 1864, 1985 DOI: 10.1021/jm00150a018
Journal of Heterocyclic Chemistry, 32, p. 723, 1995 DOI: 10.1002/jhet.5570320303
The Journal of Organic Chemistry, 38, p. 2731, 1973 DOI: 10.1021/jo00955a040
General DescriptionEthyl 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.
Benzoyl cyanide 3-(4-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER ETHYL 4-METHOXYBENZOYLACETATE 3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER BENZOYLACETIC ACID ETHYL ESTER (ETHYL BENZOYLACETATE) PHENOXYACETIC ACID Ethyl 2,3,4,5-tetrafluorobenzoyl acetate 3-(4-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER Ethyl 3-(4-fluorophenyl)-3-oxopropanoate diethyl (3,4,5-trimethoxybenzoyl)malonate Ethyl 2,4,5-trifluorobenzoylacetate ETHYL BENZOYLACETATE, (BENZOYLACETIC ACID ETHYL ESTER) PHENYL VALERATE Ethyl (pentafluorobenzoyl)acetate ethyl 2-benzylbenzoylacetate 2-METHYL-3-OXO-3-PHENYL-PROPIONIC ACID ETHYL ESTER 3-(2-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER 3-(4-CHLORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

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