Back to Search
Molecule
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
Identifiers
CAS Registry Number
4949-44-4
SMILES
CCOC(=O)CC(=O)CC
InChI Key
UDRCONFHWYGWFI-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
Names and Synonyms
- Ethyl 3-Oxopentanoate Common Name
- Valeric acid, 3-oxo-, ethyl ester Synonym
- Ethyl propionylacetate Synonym
- Ethyl 3-ketopentanoate Synonym
- Ethyl 3-oxovalerate Synonym
- Ethyl 3-oxopentanoate Synonym
- Ethyl propioacetate Synonym
- Propionylacetic acid ethyl ester Synonym
- Ethyl β-oxovalerate Synonym
- Ethyl propanoylacetate Synonym
- NSC 7251 Synonym
- NSC 78662 Synonym
- 3-Oxopentanoic acid ethyl ester Synonym
- 3-Oxovaleric acid ethyl ester Synonym
- Ethyl propionoylacetate Synonym
- Pentanoic acid, 3-oxo-, ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0527 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.9187000000000001 | RDKit |
| 0.9187 | RDKit | |
| Molar Refractivity | 36.547999999999995 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 144.17 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O3.
2-Butyn-1-ol, 4-(2-hydroxypropoxy)-
CAS 1606-79-7
Ethyl 3-Ethoxy-2-Propenoate
CAS 1001-26-9
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
CAS 110238-91-0
2-Furancarboxylic acid, tetrahydro-, ethyl ester
CAS 16874-34-3
4-Hydroxycyclohexanecarboxylic Acid
CAS 17419-81-7
Ethyl 3-Methyl-2-Oxobutanoate
CAS 20201-24-5
