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Molecule
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
Identifiers
CAS Registry Number
607-97-6
SMILES
CCOC(=O)C(CC)C(C)=O
InChI Key
OKANYBNORCUPKZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
Names and Synonyms
- Ethyl 2-Ethylacetoacetate Common Name
- Butanoic acid, 2-ethyl-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-ethyl-, ethyl ester Synonym
- Ethyl 2-ethyl-3-ketobutyrate Synonym
- 2-Ethylacetoacetic acid ethyl ester Synonym
- Ethyl α-acetylbutyrate Synonym
- Ethyl α-ethylacetoacetate Synonym
- Ethyl 2-acetylbutyrate Synonym
- Ethyl 2-ethyl-3-oxobutyrate Synonym
- Ethyl 2-ethylacetylacetate Synonym
- Ethyl 2-ethylacetoacetate Synonym
- Ethyl 2-acetylbutanoate Synonym
- Ethyl 2-ethyl-3-oxobutanoate Synonym
- NSC 53775 Synonym
- 2-Ethyl-3-oxobutanoic acid ethyl ester Synonym
- 2-Ethyl-3-oxo-butyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98102 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 158.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
