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Molecule
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
Identifiers
CAS Registry Number
2873-97-4
SMILES
C=CC(O)=NC(C)(C)CC(C)=O
InChI Key
OMNKZBIFPJNNIO-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
Names and Synonyms
- N-(1,1-Dimethyl-3-Oxobutyl)-2-Propenamide Systematic Name
- 2-Propenamide, N-(1,1-dimethyl-3-oxobutyl)- Synonym
- Acrylamide, N-(1,1-dimethyl-3-oxobutyl)- Synonym
- N-(1,1-Dimethyl-3-oxobutyl)-2-propenamide Synonym
- N-(1,1-Dimethyl-3-oxobutyl)acrylamide Synonym
- Diacetone acrylamide Synonym
- NSC 130565 Synonym
- Diacetonylacrylamide Synonym
- Kohsylmer DAAM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| 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 |
| 49.66 Ų | RDKit | |
| LogP | 1.8865999999999998 | RDKit |
| 1.8866 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 49.63780000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 169.11027872 g/mol | RDKit |
| Boiling Point | 120 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 169.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO2.
