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Molecule
Methylglyoxal
CAS: 78-98-8 · C3H4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-98-8
- Molecular Formula
- C3H4O2
- Molecular Mass
- 72.06 g/mol
Identifiers
CAS Registry Number
78-98-8
SMILES
CC(=O)C=O
InChI Key
AIJULSRZWUXGPQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
Names and Synonyms
- Methylglyoxal Common Name
- Propanal, 2-oxo- Synonym
- Pyruvaldehyde Synonym
- 2-Oxopropanal Synonym
- Acetylformaldehyde Synonym
- Acetylformyl Synonym
- α-Ketopropionaldehyde Synonym
- Methylglyoxal Synonym
- Pyroracemic aldehyde Synonym
- Pyruvic aldehyde Synonym
- 2-Ketopropionaldehyde Synonym
- 2-Oxopropionaldehyde Synonym
- NSC 626580 Synonym
- NSC 79019 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.06 g/mol | CAS Common Chemistry |
| 72.063 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0455 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylglyoxal | CAS Common Chemistry |
| Boiling Point | 72 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Methylglyoxal | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | -0.2257 | RDKit |
| Molar Refractivity | 16.745 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 72.021129368 g/mol | RDKit |
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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Quick conversion
MW = 72.06 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4O2.
