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Molecule
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
Identifiers
CAS Registry Number
615-79-2
SMILES
CCOC(=O)C(=O)CC(C)=O
InChI Key
OYQVQWIASIXXRT-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
Names and Synonyms
- Pentanoic Acid, 2,4-Dioxo-, Ethyl Ester Systematic Name
- NSC 97434 Synonym
- Pentanoic acid, 2,4-dioxo-, ethyl ester Synonym
- Valeric acid, 2,4-dioxo-, ethyl ester Synonym
- Ethyl 2,4-dioxovalerate Synonym
- Ethyl acetopyruvate Synonym
- Ethoxalylacetone Synonym
- Ethyl 2,4-dioxopentanoate Synonym
- Ethyl (acetylmethyl)glyoxylate Synonym
- Ethyl acetylpyruvate Synonym
- 2,4-Dioxopentanoic acid ethyl ester Synonym
- NSC 1243 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 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 |
| 60.44 Ų | RDKit | |
| LogP | 0.0976999999999999 | RDKit |
| 0.0977 | RDKit | |
| Molar Refractivity | 36.937999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 158.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
