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Ethyl 2-Oxobutanoate
CAS: 15933-07-0 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15933-07-0
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Ethyl 2-Oxobutanoate
Butanoic acid, 2-oxo-, ethyl ester
Butyric acid, 2-oxo-, ethyl ester
Ethyl 2-oxobutyrate
Ethyl α-oxobutyrate
Ethyl α-ketobutyrate
Ethyl 3-methylpyruvate
Ethyl 2-ketobutyrate
Ethyl α-oxobutanoate
Ethyl 2-oxobutanoate
2-Oxobutanoic acid ethyl ester
2-Oxobutyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)CC
InChI:
InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
140-145 °C @ Press: 0.4 Torr
CAS Common Chemistry
Density
1.02 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 | 130.14 g/mol | CAS Common Chemistry |
| 130.14299999999997 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.020 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 140-145 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJAKCEHATXBFJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| LogP | 0.5286 | RDKit |
| Molar Refractivity | 31.930999999999983 | RDKit |
