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Molecule
Pentanoic Acid, 2,4-Dioxo-, Methyl Ester
CAS: 20577-61-1 · C6H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20577-61-1
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
20577-61-1
SMILES
COC(=O)C(=O)CC(C)=O
InChI Key
OMHOEQINEXASKE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3
Names and Synonyms
- Pentanoic Acid, 2,4-Dioxo-, Methyl Ester Synonym
- Pentanoic acid, 2,4-dioxo-, methyl ester Synonym
- Valeric acid, 2,4-dioxo-, methyl ester Synonym
- Methyl β-acetylpyruvate Synonym
- Methyl 3-acetylpyruvate Synonym
- Methyl acetylpyruvate Synonym
- Methyl 2,4-dioxopentanoate Synonym
- 1-Methoxy-1,2,4-pentanetrione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.126 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMHOEQINEXASKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5-62.5 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Pentanoic acid, 2,4-dioxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | -0.2924000000000002 | RDKit |
| -0.2924 | RDKit | |
| Molar Refractivity | 32.320999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 144.042258736 g/mol | RDKit |
| Boiling Point | 93-97 °C @ 9-11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 144.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
