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Molecule
Methyl Pyruvate
CAS: 600-22-6 · C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 600-22-6
- Molecular Formula
- C4H6O3
- Molecular Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
600-22-6
SMILES
COC(=O)C(C)=O
InChI Key
CWKLZLBVOJRSOM-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3
Names and Synonyms
- Methyl Pyruvate Synonym
- Propanoic acid, 2-oxo-, methyl ester Synonym
- Pyruvic acid, methyl ester Synonym
- Methyl pyruvate Synonym
- Methylglyoxylic acid methyl ester Synonym
- Methyl 2-oxopropionate Synonym
- Methyl 2-oxopropanoate Synonym
- Methyl acetoformate Synonym
- NSC 65430 Synonym
- 2-Oxopropanoic acid methyl ester Synonym
- 2-Oxopropionic acid methyl ester Synonym
- Pyroracemic acid methyl ester Synonym
- Methyl pyroracemate Synonym
- Methyl methoxycarbonyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_pyruvate | CAS Common Chemistry |
| Boiling Point | 135.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWKLZLBVOJRSOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22 °C | CAS Common Chemistry |
| Name | Methyl pyruvate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | -0.25160000000000005 | RDKit |
| -0.2516 | RDKit | |
| Molar Refractivity | 22.69699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 102.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O3.
