Product

Ethyl benzoylacetate

CAS No.：94-02-0

Other grades of this product :

Ethyl benzoylacetate Basic information

Product Name:	Ethyl benzoylacetate
Synonyms:	AKOS 92622;AKOS BBS-00004233;3-OXO-3-PHENYLPROPIONIC ACID ETHYL ESTER;LABOTEST-BB LTBB001316;FEMA 2423;ETHYL BENZOYLACETATE;ETHYL BETA-KETO-BETA-PHENYLPROPIONATE;ETHYL 3-OXO-3-PHENYLPROPANOATE
CAS:	94-02-0
MF:	C11H12O3
MW:	192.21
EINECS:	202-295-3
Product Categories:	Pyridines;Pharmaceutical Intermediates
Mol File:	94-02-0.mol

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
pka	9.85±0.23(Predicted)
color	Brown
Water Solubility	INSOLUBLE
Sensitive	Light Sensitive
Merck	14,3767
JECFA Number	834
BRN	389944
InChIKey	GKKZMYDNDDMXSE-UHFFFAOYSA-N
CAS DataBase Reference	94-02-0(CAS DataBase Reference)
NIST Chemistry Reference	Ethyl benzoylacetate(94-02-0)
EPA Substance Registry System	Benzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0)

Safety Information

Safety Statements	24/25
WGK Germany	2
RTECS	AF4878000
Autoignition Temperature	375 °C DIN 51794
TSCA	Yes
HazardClass	IRRITANT
HS Code	29183000
Toxicity	LD50 orally in Rabbit: > 5000 mg/kg

MSDS Information

Provider	Language
Ethyl 3-phenyl-3-oxopropanoate	English
SigmaAldrich	English
ACROS	English
ALFA	English

Ethyl benzoylacetate Usage And Synthesis

Chemical Properties	Brownish liquid
Chemical Properties	Ethyl benzoylacetate has a brandy-like odor and sweet, woody, cherry, phenolic-like flavor.
Uses	Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
Uses	Ethyl benzoylacetate (Best) is used as an intermediate for different organic synthesis Product Data Sheet
Uses	Ethyl benzoylacetate (Benzoylacetic acid ethyl ester) was used to prepare ethyl 2-fluoro-2-benzolyacetate. It was also used to synthesize iodonium ylides.
Preparation	By condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.
Taste threshold values	Taste 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/jm00150a018Journal of Heterocyclic Chemistry, 32, p. 723, 1995 DOI: 10.1002/jhet.5570320303The Journal of Organic Chemistry, 38, p. 2731, 1973 DOI: 10.1021/jo00955a040
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.

Ethyl benzoylacetate Preparation Products And Raw materials

Raw materials

Sodium hydroxide-->Ethyl acetate-->Methanol-->Acetic acid-->Sodium-->PETROLEUM ETHER-->Benzene-->Ammonium chloride-->Ethyl acetoacetate-->Benzoyl chloride-->Acetophenone-->Diethyl carbonate-->Sodium oxide-->Ethyl benzoate-->Ethyl 3-oxobutanoate sodium salt-->2-BENZOYLACETOACETIC ACID ETHYL ESTER

Preparation Products

RUFLOXACIN-->Ciprofloxacin hydrochloride-->ETHYL 2-HYDRAZINYL-4-PHENYLPYRIMIDINE-5-CARBOXYLATE-->ETHYL 2-CHLORO-4-PHENYLPYRIMIDINE-5-CARBOXYLATE-->3-(4-OXO-6-PHENYL-1,4-DIHYDRO-PYRIMIDIN-2-YLSULFANYL)-PROPIONIC ACID-->2-CHLORO-4-PHENYLPYRIMIDINE-5-CARBONYL CHLORIDE-->5-CHLORO-1,3-DIPHENYL-1H-PYRAZOLE-4-CARBALDEHYDE-->ETHYL 4-PHENYL-1,2,3-THIADIAZOLE-5-CARBOXYLATE-->2-HYDROXY-4-PHENYLPYRIMIDINE-5-CARBOXYLIC ACID-->NORDALBERGIN-->ETHYL 2-HYDROXY-4-PHENYLPYRIMIDINE-5-CARBOXYLATE-->2,4-DIPHENYL-1,3-THIAZOLE-5-CARBALDEHYDE-->Ethyl 2-amino-4-phenyl-5-thiazolecarboxylate-->PHENOXYACETIC ACID-->2'-Benzoylacetanilide-->Benzeneacetic acid, α-(hydroxymethylene)-, ethyl ester, (αZ)--->2-Phenylquinolin-4-ol

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