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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 Weight:
99.13299999999998 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.13 g/mol | Legacy Database |
| cas-boiling-point | 143-144 °C @ Press: 10-11 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RRLMPLDPCKRASL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Dimethylamino)-2-propenal None | Legacy Database |
| LogP | 0.26059999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.890999999999988 | RDKit |
