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Ethyl 3-Oxopentanoate
CAS: 4949-44-4 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4949-44-4
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
Ethyl 3-Oxopentanoate
Pentanoic acid, 3-oxo-, ethyl ester
Ethyl propionoylacetate
3-Oxovaleric acid ethyl ester
3-Oxopentanoic acid ethyl ester
NSC 78662
NSC 7251
Ethyl propanoylacetate
Ethyl β-oxovalerate
Propionylacetic acid ethyl ester
Ethyl propioacetate
Ethyl 3-oxopentanoate
Ethyl 3-oxovalerate
Ethyl 3-ketopentanoate
Ethyl propionylacetate
Valeric acid, 3-oxo-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)CC
InChI:
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9187000000000001 | RDKit |
| cas-boiling-point | 191 °C None | Legacy Database |
| molecular_mass | 144.17 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(OCC)CC(=O)CC None | Legacy Database |
| cas-density | 1.0527 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UDRCONFHWYGWFI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98 °C None | Legacy Database |
| cas-name | Ethyl 3-oxopentanoate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.547999999999995 | RDKit |
