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Ethyl 2-Ethylacetoacetate
CAS: 607-97-6 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-97-6
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Ethyl 2-Ethylacetoacetate
Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
Acetoacetic acid, 2-ethyl-, ethyl ester
Ethyl 2-ethyl-3-ketobutyrate
2-Ethylacetoacetic acid ethyl ester
Ethyl α-acetylbutyrate
Ethyl α-ethylacetoacetate
Ethyl 2-acetylbutyrate
Ethyl 2-ethyl-3-oxobutyrate
Ethyl 2-ethylacetylacetate
Ethyl 2-ethylacetoacetate
Ethyl 2-acetylbutanoate
Ethyl 2-ethyl-3-oxobutanoate
NSC 53775
2-Ethyl-3-oxobutanoic acid ethyl ester
2-Ethyl-3-oxo-butyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(CC)C(C)=O
InChI:
InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
Key Properties
Boiling Point
198 °C
CAS Common Chemistry
Melting Point
170 °C (decomp)
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.094294308 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98102 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKANYBNORCUPKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Ethyl 2-ethylacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 | RDKit |
