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| CAS No.: | 607-97-6 |
|---|---|
| Name: | Ethyl 2-ethylacetoacetate |
| Article Data: | 84 |
| Molecular Structure: | |
|
|
|
| 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 |
| Appearance: | Colorless liquid. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25-36-26 |
| PSA: | 43.37000 |
| LogP: | 1.16470 |
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| Conditions | Yield |
|---|---|
| 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 ethanolate | 78% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| With dimethyl amine at 10 - 15℃; | 70% |
| With sodium ethanolate |
- 64-67-5
diethyl sulfate
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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With potassium carbonate In dichloromethane for 17h; Ambient temperature; | A 10% B 50% |
- 247098-17-5
ethyl-α-ethylacetoacetate cyanohydrin
B
- 607-97-6
ethyl 2-ethyl-3-oxobutanoate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In 1,2-dimethoxyethane at 40℃; Mechanism; Product distribution; | A 2% B 8% C n/a D n/a |
| Conditions | Yield |
|---|---|
| bei der Ozonspaltung; |
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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: 
Xi
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) .