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Acrolein
CAS: 107-02-8 | C3H4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-02-8
Molecular Formula:
C3H4O
Molecular Weight:
56.064 g/mol
Names and Synonyms:
Acrolein
Synonym
2-Propenal
Synonym
Acrolein
Synonym
Acrylaldehyde
Synonym
Acrylic aldehyde
Synonym
Allyl aldehyde
Synonym
Aqualin
Synonym
Propenal
Synonym
Prop-2-en-1-al
Synonym
2-Propen-1-one
Synonym
NSC 8819
Synonym
Magnacide H
Synonym
Magnacide B
Synonym
Identifiers:
SMILES:
C=CC=O
InChI:
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 |
|---|---|---|
| cas-boiling-point | 52.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=C None | Legacy Database |
| cas-density | 0.8075 g/cm3 @ Temp: 50 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -88 °C None | Legacy Database |
| cas-name | Acrolein None | Legacy Database |
| wikipedia-name | Acrolein None | Legacy Database |
| LogP | 0.37129999999999996 | RDKit |
| molecular_mass | 56.06 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acrolein None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 56.064 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 56.026214748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 | 16.261 | RDKit |