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Molecule
Propenal
CAS: 107-02-8 · C3H4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-02-8
- Molecular Formula
- C3H4O
- Molecular Mass
- 56.06 g/mol
Identifiers
CAS Registry Number
107-02-8
SMILES
C=CC=O
InChI Key
HGINCPLSRVDWNT-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Names and Synonyms
- Propenal Synonym
- Acrolein Synonym
- 2-Propenal Synonym
- Acrolein Synonym
- Acrylaldehyde Synonym
- Acrylic aldehyde Synonym
- Allyl aldehyde Synonym
- Aqualin Synonym
- Prop-2-en-1-al Synonym
- 2-Propen-1-one Synonym
- NSC 8819 Synonym
- Magnacide H Synonym
- Magnacide B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 56.06 g/mol | CAS Common Chemistry |
| 56.064 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8075 g/cm3 @ 50 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acrolein | CAS Common Chemistry |
| Canonical SMILES | O=CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -88 °C | CAS Common Chemistry |
| Name | Acrolein | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 0.37129999999999996 | RDKit |
| 0.3713 | RDKit | |
| Molar Refractivity | 16.261 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 56.026214748 g/mol | RDKit |
| Boiling Point | 52.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 56.06 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
