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607-97-6

Basic Information
CAS No.: 607-97-6
Name: Butanoic acid,2-ethyl-3-oxo-, ethyl ester
Article Data: 84
Cas Database
Molecular Structure:
Molecular Structure of 607-97-6 (Butanoic acid,2-ethyl-3-oxo-, ethyl ester)
Formula: C8H14O3
Molecular Weight: 158.197
Synonyms: Acetoaceticacid, 2-ethyl-, ethyl ester (6CI,7CI,8CI);2-Ethyl-3-oxobutanoic acid ethylester;2-Ethylacetoacetic acid ethyl ester;Ethyl 2-acetylbutanoate;Ethyl2-acetylbutyrate;Ethyl 2-ethyl-3-ketobutyrate;Ethyl 2-ethyl-3-oxobutanoate;Ethyl 2-ethyl-3-oxobutyrate;Ethyl 2-ethylacetoacetate;Ethyl2-ethylacetylacetate;Ethyl a-acetylbutyrate;Ethyl a-ethylacetoacetate;NSC 53775;
EINECS: 210-151-6
Density: 0.979 g/cm3
Melting Point: 170 °C (decomp)
Boiling Point: 190 °C at 760 mmHg
Flash Point: 75.7 °C
Solubility: N/A
Appearance: Colorless liquid.
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 23-24/25-36-26
Transport Information: N/A
PSA: 43.37000
LogP: 1.16470
Synthetic route
74-96-4

ethyl bromide

141-97-9

ethyl acetoacetate

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With sodium ethanolate In ethanol at -10 - 10℃; for 2h; Inert atmosphere;94.9%
With potassium carbonate In ethanol; water at 70℃; for 10h; regioselective reaction;85.3%
With sodium ethanolate78%
141-97-9

ethyl acetoacetate

75-03-6

ethyl iodide

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With sodium In tetrahydrofuran for 20h; Heating;87%
Stage #1: ethyl acetoacetate With potassium tert-butylate In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: ethyl iodide In tetrahydrofuran at 70℃; for 12h; Further stages.;
74%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In benzene for 3h; Ambient temperature;50%
141-97-9

ethyl acetoacetate

75-03-6

ethyl iodide

A

1619-57-4

ethyl 2,2-diethyl-3-oxobutanoate

B

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With P(MeNCH2CH2)3N In hexane; acetonitrile at 0℃; for 0.5h;A n/a
B 78%
With sodium ethanolate 1.) EtOH, 80 deg C, 2.) EtOH, 80 deg C, 2 h; Yield given. Multistep reaction. Yields of byproduct given;
With aluminum oxide; sodium ethanolate 2.) room temperature, 5 d; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With sodium ethanolate 1.) EtOH, 80 deg C, 2.) EtOH, 80 deg C, 2 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
64-67-5

diethyl sulfate

141-97-9

ethyl acetoacetate

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With dimethyl amine at 10 - 15℃;70%
With sodium ethanolate
64-67-5

diethyl sulfate

enolate potassique de l'acetylacetate d'ethyle

A

5331-73-7

ethyl (Z)-3-ethoxybut-2-enoate

B

57592-45-7

ethyl (E)-3-ethoxy-2-butenoate

C

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With polymer-HMPT In tetrahydrofuran at 20℃; for 24h; Yields of byproduct given;A n/a
B 54%
C n/a
With copolymere de vinyloxazolidone et de divinylbenzene In tetrahydrofuran at 20℃; for 24h; Yield given. Yields of byproduct given;
With 3-methyl-2-oxo-1,3-oxazolidine In tetrahydrofuran at 20℃; for 24h; Yield given. Yields of byproduct given;
With N,N,N,N,N,N-hexamethylphosphoric triamide In tetrahydrofuran at 20℃; for 24h; Product distribution; further reagents, variation of equivalents of the reagents;
74-96-4

ethyl bromide

141-97-9

ethyl acetoacetate

A

998-91-4

ethyl 3-ethoxy-2-butenoate

B

1619-57-4

ethyl 2,2-diethyl-3-oxobutanoate

C

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With aluminum oxide; sodium ethanolate 2.) room temperature, 5 d; Yields of byproduct given. Title compound not separated from byproducts;A n/a
B n/a
C 53%
141-97-9

ethyl acetoacetate

10504-65-1

diphenylethylsulfonium perchlorate

A

998-91-4

ethyl 3-ethoxy-2-butenoate

B

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With potassium carbonate In dichloromethane for 17h; Ambient temperature;A 10%
B 50%
247098-17-5

ethyl-α-ethylacetoacetate cyanohydrin

A

3-amino-3-cyano-2-ethyl-3-methyl-propionic acid ethyl ester

B

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
With hydrogen; nickel In methanol; ammonium hydroxide at 20℃; under 2068.59 - 2327.17 Torr;A 50%
B n/a
74-96-4

ethyl bromide

17455-13-9

18-crown-6 ether

66279-50-3

acetoacetic acid ethyl ester; potassium (Z)-enolate

23978-09-8

[2.2.2]cryptande

A

5331-73-7

ethyl (Z)-3-ethoxybut-2-enoate

B

57592-45-7

ethyl (E)-3-ethoxy-2-butenoate

C

1619-57-4

ethyl 2,2-diethyl-3-oxobutanoate

D

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
In 1,2-dimethoxyethane at 40℃; Mechanism; Product distribution;A 2%
B 8%
C n/a
D n/a

2-ethyl-3-methyl-pentenedioic acid diethyl ester

A

144-62-7

oxalic acid

B

141-97-9

ethyl acetoacetate

C

607-97-6

ethyl 2-ethyl-3-oxobutanoate

Conditions
ConditionsYield
bei der Ozonspaltung;
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  • Butanoic acid,2-ethyl-3-oxo-, ethyl esterCAS NO.: 607-97-6

  • Casno:

    607-97-6

    Butanoic acid,2-ethyl-3-oxo-, ethyl esterCAS NO.: 607-97-6

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Chemistry

Molecule structure of Butanoic acid,2-ethyl-3-oxo-, ethyl ester (CAS NO.607-97-6):

IUPAC Name: Ethyl 2-ethyl-3-oxobutanoate 
Molecular Weight: 158.19496 g/mol
Molecular Formula: C8H14O3 
Index of Refraction: 1.419
Molar Refractivity: 40.87 cm3
Molar Volume: 161.5 cm3
Surface Tension: 29.8 dyne/cm
Density: 0.979 g/cm3
Flash Point: 75.7 °C
Enthalpy of Vaporization: 42.62 kJ/mol
Boiling Point: 190 °C at 760 mmHg
Vapour Pressure: 0.554 mmHg at 25 °C 
Storage Temp.: 2-8 °C
XLogP3-AA: 1.3
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 158.094294
MonoIsotopic Mass: 158.094294
Topological Polar Surface Area: 43.4
Heavy Atom Count: 11
Canonical SMILES: CCC(C(=O)C)C(=O)OCC
InChI: InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N
EINECS: 210-151-6
Product Categories: Pharmaceutical Intermediates;Organic acids;API intermediates;C8 to C9;Carbonyl Compounds;Esters

Uses

 Butanoic acid,2-ethyl-3-oxo-, ethyl ester (CAS NO.607-97-6) is used as intermediates for pharmaceutical.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-24/25-36-26 
S23:Do not breathe vapour. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 1

Specification

 Butanoic acid,2-ethyl-3-oxo-, ethyl ester (CAS NO.607-97-6) is also named as AI3-06006 ; Ethyl 2-acetylbutyrate ; Ethyl 2-ethyl-3-ketobutyrate ; Ethyl 2-ethylacetoacetate ; Ethyl alpha-acetylbutyrate ; Ethyl alpha-ethylacetoacetate ; NSC 53775 ; Acetoacetic acid, 2-ethyl-, ethyl ester (8CI) .