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Molecule
3-(Dimethylamino)-2-Propenal
CAS: 927-63-9 · C5H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 927-63-9
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
927-63-9
SMILES
CN(C)C=CC=O
InChI Key
RRLMPLDPCKRASL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3
Names and Synonyms
- 3-(Dimethylamino)-2-Propenal Synonym
- 2-Propenal, 3-(dimethylamino)- Synonym
- Acrolein, 3-(dimethylamino)- Synonym
- 3-(Dimethylamino)-2-propenal Synonym
- 4-Dimethylamino-2-propen-1-al Synonym
- β-(Dimethylamino)acrolein Synonym
- 3-(Dimethylamino)acrolein Synonym
- 3-(Dimethylamino)propenal Synonym
- 3-(Dimethylamino)acrylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13299999999998 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| Canonical SMILES | O=CC=CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRLMPLDPCKRASL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Dimethylamino)-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.26059999999999994 | RDKit |
| 0.2606 | RDKit | |
| Molar Refractivity | 28.890999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
| Boiling Point | 143-144 °C @ 10-11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
