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2-Methoxyethyl 3-Oxobutanoate
CAS: 22502-03-0 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22502-03-0
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
2-Methoxyethyl 3-Oxobutanoate
Butanoic acid, 3-oxo-, 2-methoxyethyl ester
Acetoacetic acid, 2-methoxyethyl ester
Ethanol, 2-methoxy-, acetoacetate
2-Methoxyethyl 3-oxobutanoate
2-Methoxyethyl acetoacetate
3-Oxo-butyric acid 2-methoxy-ethyl ester
Identifiers:
SMILES:
COCCOC(=O)CC(C)=O
InChI:
InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
Key Properties
Boiling Point
90 °C @ Press: 3 Torr
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 | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLHCSZRZWOWUBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxyethyl 3-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.15510000000000002 | RDKit |
| Molar Refractivity | 38.133 | RDKit |
