ChemicalBook CAS DataBase List 94-02-0

94-02-0

Name	Ethyl benzoylacetate
CAS	94-02-0
EINECS(EC#)	202-295-3
Molecular Formula	C11H12O3
MDL Number	MFCD00009196
Molecular Weight	192.21
MOL File	94-02-0.mol

Synonyms

3-OXO-3-PHENYLPROPIONIC ACID ETHYL ESTER AKOS 92622 AKOS BBS-00004233 BENZOYLACETIC ACID ETHYL ESTER BETA-OXO BENZENEPROPANOIC ACID ETHYL ESTER ETHYL 3-OXO-3-PHENYLPROPANOATE ETHYL 3-OXO-3-PHENYLPROPIONATE Ethyl 3-phenyl-3-oxopropanoate ETHYL 3-PHENYL-3-OXOPROPIONATE ETHYL BENZOYLACETATE ETHYL BETA-KETO-BETA-PHENYLPROPIONATE FEMA 2423 LABOTEST-BB LTBB001316 Acetic acid, benzoyl-, ethyl ester Benzenepropanoic acid, beta-oxo-, ethyl ester Benzenepropanoicacid,.beta.-oxo-,ethylester Benzenepropanoicacid,b-oxo-,ethylester benzoyl-aceticaciethylester beta-oxo-benzenepropanoicaciethylester Ethyl beta-oxobenzenepropanoate

Chemical Properties

Appearance	Brownish liquid
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
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
Odor	at 100.00 %. fruity cherry naphthyl hawthorn cumin phenolic almond spicy woody maraschino cherry
Odor Type	fruity
Water Solubility	INSOLUBLE
Sensitive	Light Sensitive
Usage	Ethyl benzoylacetate (Best) is used as an intermediate for different organic synthesis Product Data Sheet
Detection Methods	HPLC,NMR,MS
JECFA Number	834
Merck	14,3767
BRN	389944
Dielectric constant	12.8（20℃）
Cosmetics Ingredients Functions	PERFUMING
InChI	1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey	GKKZMYDNDDMXSE-UHFFFAOYSA-N
SMILES	CCOC(=O)CC(=O)c1ccccc1
LogP	1.87
CAS DataBase Reference	94-02-0(CAS DataBase Reference)
NIST Chemistry Reference	Ethyl benzoylacetate(94-02-0)
Storage Precautions	Light sensitive;Air sensitive
EPA Substance Registry System	94-02-0(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H315-H319-H332-H335
Precautionary statements	P261-P280-P305+P351+P338
Safety Statements	S24/25:Avoid contact with skin and eyes . less more
WGK Germany	2
RTECS	AF4878000
Autoignition Temperature	375 °C DIN 51794
TSCA	Yes
REACH Registrations	Active
HazardClass	IRRITANT
HS Code	29183000
Storage Class	10 - Combustible liquids
Toxicity	LD50 orally in Rabbit: > 5000 mg/kg less more

Raw materials And Preparation Products

Hazard Information

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 an intermediate for different organic synthesis Product Data Sheet

Uses

Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet

Definition

ChEBI: Ethyl 3-oxo-3-phenylpropanoate is an aromatic ketone.

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/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 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.

Material Safety Data Sheet(MSDS)

Spectrum Detail

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