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N-(1,1-Dimethyl-3-Oxobutyl)-2-Propenamide
CAS: 2873-97-4 | C9H15NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2873-97-4
Molecular Formula:
C9H15NO2
Molecular Mass:
169.22 g/mol
Names and Synonyms:
N-(1,1-Dimethyl-3-Oxobutyl)-2-Propenamide
2-Propenamide, N-(1,1-dimethyl-3-oxobutyl)-
Acrylamide, N-(1,1-dimethyl-3-oxobutyl)-
N-(1,1-Dimethyl-3-oxobutyl)-2-propenamide
N-(1,1-Dimethyl-3-oxobutyl)acrylamide
Diacetone acrylamide
NSC 130565
Diacetonylacrylamide
Kohsylmer DAAM
Identifiers:
SMILES:
C=CC(O)=NC(C)(C)CC(C)=O
InChI:
InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
Key Properties
Boiling Point
120 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
57-58 °C
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 | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| 169.11027872 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C)NC(C)(C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OMNKZBIFPJNNIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | N-(1,1-Dimethyl-3-oxobutyl)-2-propenamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 1.8865999999999998 | RDKit |
| Molar Refractivity | 49.63780000000003 | RDKit |
