Back to Search
3-(Dimethylamino)-2-Propenal
CAS: 927-63-9 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-63-9
Molecular Formula:
C5H9NO
Molecular Mass:
99.13 g/mol
Names and Synonyms:
3-(Dimethylamino)-2-Propenal
2-Propenal, 3-(dimethylamino)-
Acrolein, 3-(dimethylamino)-
3-(Dimethylamino)-2-propenal
4-Dimethylamino-2-propen-1-al
β-(Dimethylamino)acrolein
3-(Dimethylamino)acrolein
3-(Dimethylamino)propenal
3-(Dimethylamino)acrylaldehyde
Identifiers:
SMILES:
CN(C)C=CC=O
InChI:
InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3
Key Properties
Boiling Point
143-144 °C @ Press: 10-11 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13299999999998 g/mol | RDKit | |
| 99.068413908 g/mol | RDKit | |
| Boiling Point | 143-144 °C @ Press: 10-11 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.26059999999999994 | RDKit |
| Molar Refractivity | 28.890999999999988 | RDKit |
