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Molecule
Ethyl 2-Methylacetoacetate
CAS: 609-14-3 · C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 609-14-3
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
609-14-3
SMILES
CCOC(=O)C(C)C(C)=O
InChI Key
FNENWZWNOPCZGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl 2-Methylacetoacetate Common Name
- Butanoic acid, 2-methyl-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-methyl-, ethyl ester Synonym
- Acetoacetic acid, α-methyl-, ethyl ester Synonym
- Ethyl 2-methylacetoacetate Synonym
- Ethyl α-methylacetylacetate Synonym
- 2-Methylacetoacetic acid ethyl ester Synonym
- Ethyl α-methylacetoacetate Synonym
- Ethyl 2-methyl-3-oxobutyrate Synonym
- Ethyl α-acetylpropionate Synonym
- α-Methylacetoacetic ester Synonym
- Ethyl 2-methyl-3-oxobutanoate Synonym
- Ethyl 2-acetylpropionate Synonym
- Ethyl methylacetoacetate Synonym
- Ethyl (±)-2-methylacetoacetate Synonym
- Ethyl 2-acetylpropanoate Synonym
- 2-Methyl-3-oxobutanoic acid ethyl ester Synonym
- NSC 1102 Synonym
- 2-Methyl-3-oxobutyric acid ethyl ester Synonym
- Ethyl 3-oxo-2-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.16999999999996 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00150 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNENWZWNOPCZGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C | CAS Common Chemistry |
| Name | Ethyl 2-methylacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.7746 | RDKit |
| Molar Refractivity | 36.477999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 144.17 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
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