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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 Weight:
88.062 g/mol
Names and Synonyms:
Methyl Glyoxylate
Synonym
Acetic acid, 2-oxo-, methyl ester
Synonym
Glyoxylic acid, methyl ester
Synonym
Acetic acid, oxo-, methyl ester
Synonym
Oxoacetic acid methyl ester
Synonym
Methyl oxoacetate
Synonym
Methyl glyoxylate
Synonym
Methyl 2-oxoacetate
Synonym
Identifiers:
SMILES:
COC(=O)C=O
InChI:
InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3
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 | 88.06 g/mol | Legacy Database |
| cas-boiling-point | 45-50 °C @ Press: 29 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(=O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KFKXSMSQHIOMSO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49-51 °C None | Legacy Database |
| cas-name | Methyl glyoxylate None | Legacy Database |
| LogP | -0.6417000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.062 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 18.08 | RDKit |