Back to Search
Molecule
Methacrolein
CAS: 78-85-3 · C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-85-3
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
78-85-3
SMILES
C=C(C)C=O
InChI Key
STNJBCKSHOAVAJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
Names and Synonyms
- Methacrolein Common Name
- 2-Propenal, 2-methyl- Synonym
- Methacrylaldehyde Synonym
- 2-Methyl-2-propenal Synonym
- Isobutenal Synonym
- Methacrolein Synonym
- Methacrylic aldehyde Synonym
- α-Methylacrolein Synonym
- 2-Methylacrolein Synonym
- Methylacrylaldehyde Synonym
- Methylacrolein Synonym
- 2-Methylpropenal Synonym
- 2-Methyl-2-propen-1-al Synonym
- 2-Methylenepropanal Synonym
- α-Methacrolein Synonym
- α-Methylacrylaldehyde Synonym
- 2-Formyl-1-propene Synonym
- 2-Methacrolein Synonym
- NSC 8260 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.849 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methacrolein | CAS Common Chemistry |
| Boiling Point | 68.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STNJBCKSHOAVAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81 °C | CAS Common Chemistry |
| Name | Methacrolein | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.7614 | RDKit |
| Molar Refractivity | 20.877999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 70.041864812 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
Convert
Quick conversion
MW = 70.09 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
