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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 Mass:
144.17 g/mol
Names and Synonyms:
Ethyl 3-Oxopentanoate
Valeric acid, 3-oxo-, ethyl ester
Ethyl propionylacetate
Ethyl 3-ketopentanoate
Ethyl 3-oxovalerate
Ethyl 3-oxopentanoate
Ethyl propioacetate
Propionylacetic acid ethyl ester
Ethyl β-oxovalerate
Ethyl propanoylacetate
NSC 7251
NSC 78662
3-Oxopentanoic acid ethyl ester
3-Oxovaleric acid ethyl ester
Ethyl propionoylacetate
Pentanoic 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
Key Properties
Boiling Point
191 °C
CAS Common Chemistry
Melting Point
98 °C
CAS Common Chemistry
Density
1.05 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 | 144.17 g/mol | CAS Common Chemistry |
| 144.078644244 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0527 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 191 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDRCONFHWYGWFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Ethyl 3-oxopentanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.9187000000000001 | RDKit |
| Molar Refractivity | 36.547999999999995 | RDKit |
