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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 Mass:
102.09 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
Key Properties
Boiling Point
135.5 °C
CAS Common Chemistry
Melting Point
-22 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| 102.031694052 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 |
| LogP | -0.25160000000000005 | RDKit |
| Molar Refractivity | 22.69699999999999 | RDKit |
