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Methylglyoxal
CAS: 78-98-8 | C3H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-98-8
Molecular Formula:
C3H4O2
Molecular Mass:
72.06 g/mol
Names and Synonyms:
Methylglyoxal
Propanal, 2-oxo-
Pyruvaldehyde
2-Oxopropanal
Acetylformaldehyde
Acetylformyl
α-Ketopropionaldehyde
Methylglyoxal
Pyroracemic aldehyde
Pyruvic aldehyde
2-Ketopropionaldehyde
2-Oxopropionaldehyde
NSC 626580
NSC 79019
Identifiers:
SMILES:
CC(=O)C=O
InChI:
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
Key Properties
Boiling Point
72 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 72.06 g/mol | CAS Common Chemistry |
| 72.063 g/mol | RDKit | |
| 72.021129368 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0455 g/cm3 @ Temp: 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 | RDKit |
