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Molecule
Ethylacrolein
CAS: 922-63-4 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 922-63-4
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
922-63-4
SMILES
C=C(C=O)CC
InChI Key
GMLDCZYTIPCVMO-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3
Names and Synonyms
- Ethylacrolein Synonym
- Butanal, 2-methylene- Synonym
- Butyraldehyde, 2-methylene- Synonym
- 2-Methylenebutanal Synonym
- Ethylacrolein Synonym
- α-Ethylacrolein Synonym
- 2-Ethyl-2-propenal Synonym
- Ethacrolein Synonym
- α-Ethylacrylaldehyde Synonym
- 2-Ethylacrolein Synonym
- 2-Ethylpropenal Synonym
- 2-Formyl-1-butene Synonym
- 2-Methylenebutyraldehyde Synonym
- 2-Methylidenebutanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.849 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 92.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMLDCZYTIPCVMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethylacrolein | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1515 | RDKit |
| 1.25 | chempirical lib | |
| Molar Refractivity | 25.49499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 84.12 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
