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Molecule
Methyl Glyoxylate
CAS: 922-68-9 · C3H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 922-68-9
- Molecular Formula
- C3H4O3
- Molecular Mass
- 88.06 g/mol
Identifiers
CAS Registry Number
922-68-9
SMILES
COC(=O)C=O
InChI Key
KFKXSMSQHIOMSO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.06 g/mol | CAS Common Chemistry |
| 88.062 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | -0.6417000000000002 | RDKit |
| -0.6417 | RDKit | |
| Molar Refractivity | 18.08 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 88.016043988 g/mol | RDKit |
| Boiling Point | 45-50 °C @ 29 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 88.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4O3.
