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Methacrolein
CAS: 78-85-3 | C4H6O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
78-85-3
Molecular Formula:
C4H6O
Molecular Mass:
70.09 g/mol
Names and Synonyms:
Methacrolein
2-Propenal, 2-methyl-
Methacrylaldehyde
2-Methyl-2-propenal
Isobutenal
Methacrolein
Methacrylic aldehyde
α-Methylacrolein
2-Methylacrolein
Methylacrylaldehyde
Methylacrolein
2-Methylpropenal
2-Methyl-2-propen-1-al
2-Methylenepropanal
α-Methacrolein
α-Methylacrylaldehyde
2-Formyl-1-propene
2-Methacrolein
NSC 8260
Identifiers:
SMILES:
C=C(C)C=O
InChI:
InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
Key Properties
Boiling Point
68.4 °C
CAS Common Chemistry
Melting Point
-81 °C
CAS Common Chemistry
Density
0.85 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 | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| 70.041864812 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.849 g/cm3 @ Temp: 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 | RDKit |
