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Molecule
Ethyl 3-Methyl-2-Oxobutanoate
CAS: 20201-24-5 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20201-24-5
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
20201-24-5
SMILES
CCOC(=O)C(=O)C(C)C
InChI Key
CKTYYUQUWFEUCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl 3-Methyl-2-Oxobutanoate Synonym
- Butanoic acid, 3-methyl-2-oxo-, ethyl ester Synonym
- Butyric acid, 3-methyl-2-oxo-, ethyl ester Synonym
- Ethyl α-ketoisovalerate Synonym
- Ethyl 3-methyl-2-oxobutanoate Synonym
- Ethyl 3-methyl-2-oxobutyrate Synonym
- Ethyl 2-oxo-3-methylbutyrate Synonym
- Ethyl 2-oxo-3-methylbutanoate Synonym
- Ethyl isopropylglyoxylate Synonym
- 3-Methyl-2-oxobutanoic acid ethyl ester Synonym
- 2-Oxo-3-methylbutyric acid ethyl ester 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.973 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKTYYUQUWFEUCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-methyl-2-oxobutanoate | 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 |
| Boiling Point | 65.5 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 144.17 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
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