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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 Weight:
70.091 g/mol
Names and Synonyms:
Methacrolein
Common Name
NSC 8260
Synonym
2-Methacrolein
Synonym
2-Formyl-1-propene
Synonym
α-Methylacrylaldehyde
Synonym
α-Methacrolein
Synonym
2-Methylenepropanal
Synonym
2-Methyl-2-propen-1-al
Synonym
2-Methylpropenal
Synonym
Methylacrolein
Synonym
Methylacrylaldehyde
Synonym
2-Methylacrolein
Synonym
α-Methylacrolein
Synonym
Methacrylic aldehyde
Synonym
Methacrolein
Synonym
Isobutenal
Synonym
2-Methyl-2-propenal
Synonym
Methacrylaldehyde
Synonym
2-Propenal, 2-methyl-
Synonym
Identifiers:
SMILES:
C=C(C)C=O
InChI:
InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 70.09 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methacrolein None | Legacy Database |
| cas-boiling-point | 68.4 °C None | Legacy Database |
| cas-canonical-smile | O=CC(=C)C None | Legacy Database |
| cas-density | 0.849 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 None | Legacy Database |
| LogP | 0.7614 | RDKit |
| cas-inchi-key | InChIKey=STNJBCKSHOAVAJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -81 °C None | Legacy Database |
| cas-name | Methacrolein None | Legacy Database |
| wikipedia-name | Methacrolein None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.091 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.877999999999993 | RDKit |