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Pentanoic Acid, 2,4-Dioxo-, Ethyl Ester
CAS: 615-79-2 | C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-79-2
Molecular Formula:
C7H10O4
Molecular Mass:
158.15 g/mol
Names and Synonyms:
Pentanoic Acid, 2,4-Dioxo-, Ethyl Ester
NSC 97434
Pentanoic acid, 2,4-dioxo-, ethyl ester
Valeric acid, 2,4-dioxo-, ethyl ester
Ethyl 2,4-dioxovalerate
Ethyl acetopyruvate
Ethoxalylacetone
Ethyl 2,4-dioxopentanoate
Ethyl (acetylmethyl)glyoxylate
Ethyl acetylpyruvate
2,4-Dioxopentanoic acid ethyl ester
NSC 1243
Identifiers:
SMILES:
CCOC(=O)C(=O)CC(C)=O
InChI:
InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
Key Properties
Boiling Point
214 °C
CAS Common Chemistry
Melting Point
18 °C
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 | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OYQVQWIASIXXRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | Pentanoic acid, 2,4-dioxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 0.0976999999999999 | RDKit |
| Molar Refractivity | 36.937999999999995 | RDKit |
