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Name	Diethyl 2-ethyl-2-phenylmalonate	EINECS	200-978-0
CAS No.	76-67-5	Density	1.076 g/cm³
PSA	52.60000	LogP	2.46060
Solubility	N/A	Melting Point	-7 °C
Formula	C₁₅H₂₀O₄	Boiling Point	332 °C at 760 mmHg
Molecular Weight	264.321	Flash Point	156.1 °C
Transport Information	N/A	Appearance	colorless or pale yellow transparent oily liquid
Safety	24/25	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	N/A
Synonyms	Malonicacid, ethylphenyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid,ethylphenyl-, diethyl ester (9CI);Diethylethylphenylmalonate;NSC 5631;Ethylphenylmalonic acid diethyl ester;

Diethyl 2-ethyl-2-phenylmalonate Synthetic route

cyclopentadienyliron hexafluorophosphate of diethyl ethylphenylmalonate: cyclopentadienyliron hexafluorophosphate of diethyl ethylphenylmalonate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide for 3h; electrolysis;	92%

(η-cyclopentadienyl)<η-diethyl ethyl(phenyl)malonate>iron(II) hexafluorophosphate: (η-cyclopentadienyl)<η-diethyl ethyl(phenyl)malonate>iron(II) hexafluorophosphate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
at 200 - 230℃; under 0.1 Torr; pyrolytic sublimation;	78%

: 119-43-7
ethyl 2-phenylbutanoate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
With diethyl ether; ammonia; sodium amide Erwaermen des vom Ammoniak befreiten Reaktionsgemisches mit Diaethylcarbonat;

: 141-52-6
sodium ethanolate

: 83-13-6
diethyl 2-phenylmalonate

: 105-58-8
Diethyl carbonate

A: 119-43-7
ethyl 2-phenylbutanoate

B: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
at 225℃;

: 83-13-6
diethyl 2-phenylmalonate

: 105-58-8
Diethyl carbonate

A: 119-43-7
ethyl 2-phenylbutanoate

B: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
at 225℃;

: 83-13-6
diethyl 2-phenylmalonate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
With sodium ethanolate; Diethyl carbonate Erhitzen des vom Aethanol befreiten Reaktionsgemisches mit Aethylbromid auf 100-105grad;

: 75-03-6
ethyl iodide

: 83-13-6
diethyl 2-phenylmalonate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
(i) F, DMF, (ii) /BRN= 505934/; Multistep reaction;

: 1483-72-3
diphenyliodonium chloride

: 133-13-1
ethyl diethyl malonate

: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
With potassium tert-butylate In tert-butyl alcohol Heating;

: 101-97-3
Ethyl 2-phenylethanoate

: 105-58-8
Diethyl carbonate

A: 119-43-7
ethyl 2-phenylbutanoate

B: 83-13-6
diethyl 2-phenylmalonate

C: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
With potassium carbonate at 220℃; for 14.3h; Product distribution;	A 12 % Chromat. B 2 % Chromat. C 18 % Chromat.
With potassium carbonate at 220℃; for 14.3h;	A 12 % Chromat. B 2 % Chromat. C 18 % Chromat.

: 83-13-6
diethyl 2-phenylmalonate

: 105-58-8
Diethyl carbonate

A: 119-43-7
ethyl 2-phenylbutanoate

B: 101-97-3
Ethyl 2-phenylethanoate

C: 76-67-5
diethyl ethyl(phenyl)malonate

Conditions

Conditions	Yield
With potassium carbonate at 200℃; for 25h; Product distribution;	A 18 % Chromat. B 43 % Chromat. C 37 % Chromat.

Diethyl 2-ethyl-2-phenylmalonate Specification

The IUPAC name of Diethyl ethylphenylmalonate is diethyl 2-ethyl-2-phenylpropanedioate. With the CAS registry number 76-67-5, it is also named as Ethylphenylmalonic acid diethyl ester. The product's categories are Pharmaceutical Intermediates; API Intermediates; C12 to C63; Carbonyl Compounds; Esters. Besides, it is colorless or pale yellow transparent oily liquid, which should be stored in a sealed and ventilated place at room temperature. In addition, its molecular formula is C₁₅H₂₀O₄ and molecular weight is 264.32.

The other characteristics of this product can be summarized as: (1)EINECS: 200-978-0; (2)ACD/LogP: 3.59; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.59; (5)ACD/LogD (pH 7.4): 3.59; (6)ACD/BCF (pH 5.5): 313.11; (7)ACD/BCF (pH 7.4): 313.11; (8)ACD/KOC (pH 5.5): 2128.26; (9)ACD/KOC (pH 7.4): 2128.26; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 71.35 cm³; (15)Molar Volume: 245.6 cm³; (16)Surface Tension: 36.4 dyne/cm; (17)Density: 1.076 g/cm³; (18)Flash Point: 156.1 °C; (19)Melting Point: -7 °C; (20)Enthalpy of Vaporization: 57.47 kJ/mol; (21)Boiling Point: 332 °C at 760 mmHg; (22)Vapour Pressure: 0.00015 mmHg at 25 °C.

Preparation of Diethyl ethylphenylmalonate: this chemical can be prepared by Benzyl cyanide.

Uses of Diethyl ethylphenylmalonate: this chemical is a material used in organic synthesis. It is also used as a pharmaceutical intermediate of phenobarbital and primidone. Similarly, it can react with Isopropyl-urea to get 5-Ethyl-1-isopropyl-5-phenyl-pyrimidine-2,4,6-trione.

This reaction needs NaOEt and Ethanol by heating for 15 hours. The yield is 35 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)C(C(=O)OCC)(c1ccccc1)CC
(2)InChI: InChI=1/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
(3)InChIKey: PKRVDBARWFJWEB-UHFFFAOYAI

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