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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 Weight:
102.089 g/mol
Names and Synonyms:
Methyl Pyruvate
Propanoic acid, 2-oxo-, methyl ester
Pyruvic acid, methyl ester
Methyl pyruvate
Methylglyoxylic acid methyl ester
Methyl 2-oxopropionate
Methyl 2-oxopropanoate
Methyl acetoformate
NSC 65430
2-Oxopropanoic acid methyl ester
2-Oxopropionic acid methyl ester
Pyroracemic acid methyl ester
Methyl pyroracemate
Methyl methoxycarbonyl ketone
Identifiers:
SMILES:
COC(=O)C(C)=O
InChI:
InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3
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 | 102.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_pyruvate None | Legacy Database |
| cas-boiling-point | 135.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(=O)C None | Legacy Database |
| LogP | -0.25160000000000005 | RDKit |
| cas-inchi | InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CWKLZLBVOJRSOM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -22 °C None | Legacy Database |
| cas-name | Methyl pyruvate None | Legacy Database |
| wikipedia-name | Methyl pyruvate None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.69699999999999 | RDKit |
