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Pentanoic Acid, 2,4-Dioxo-, Methyl Ester
CAS: 20577-61-1 | C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20577-61-1
Molecular Formula:
C6H8O4
Molecular Weight:
144.12599999999998 g/mol
Names and Synonyms:
Pentanoic Acid, 2,4-Dioxo-, Methyl Ester
Pentanoic acid, 2,4-dioxo-, methyl ester
Valeric acid, 2,4-dioxo-, methyl ester
Methyl β-acetylpyruvate
Methyl 3-acetylpyruvate
Methyl acetylpyruvate
Methyl 2,4-dioxopentanoate
1-Methoxy-1,2,4-pentanetrione
Identifiers:
SMILES:
COC(=O)C(=O)CC(C)=O
InChI:
InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.13 g/mol | Legacy Database |
| cas-boiling-point | 93-97 °C @ Press: 9-11 Torr None | Legacy Database |
| LogP | -0.2924000000000002 | RDKit |
| cas-inchi | InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OMHOEQINEXASKE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 61.5-62.5 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | Pentanoic acid, 2,4-dioxo-, methyl ester None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(=O)CC(=O)C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.320999999999984 | RDKit |
