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Methyl Glyoxylate
CAS: 922-68-9 | C3H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
922-68-9
Molecular Formula:
C3H4O3
Molecular Mass:
88.06 g/mol
Names and Synonyms:
Methyl Glyoxylate
Acetic acid, 2-oxo-, methyl ester
Glyoxylic acid, methyl ester
Acetic acid, oxo-, methyl ester
Oxoacetic acid methyl ester
Methyl oxoacetate
Methyl glyoxylate
Methyl 2-oxoacetate
Identifiers:
SMILES:
COC(=O)C=O
InChI:
InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3
Key Properties
Boiling Point
45-50 °C @ Press: 29 Torr
CAS Common Chemistry
Melting Point
49-51 °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 | 88.06 g/mol | CAS Common Chemistry |
| 88.062 g/mol | RDKit | |
| 88.016043988 g/mol | RDKit | |
| Boiling Point | 45-50 °C @ Press: 29 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFKXSMSQHIOMSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | Methyl glyoxylate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.6417000000000002 | RDKit |
| Molar Refractivity | 18.08 | RDKit |
