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Molecule
Dimethylacetoacetamide
CAS: 2044-64-6 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2044-64-6
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
2044-64-6
SMILES
CC(=O)CC(=O)N(C)C
InChI Key
YPEWWOUWRRQBAX-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3
Names and Synonyms
- Dimethylacetoacetamide Synonym
- Butanamide, N,N-dimethyl-3-oxo- Synonym
- Acetoacetamide, N,N-dimethyl- Synonym
- N,N-Dimethyl-3-oxobutanamide Synonym
- N,N-Dimethylacetoacetamide Synonym
- N,N-Dimethyl-3-oxobutyramide Synonym
- Dimethylacetoacetamide Synonym
- NSC 524755 Synonym
- N,N-Dimethyl-2-acetoacetamide Synonym
- N,N-Dimethylacetoacetic amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPEWWOUWRRQBAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Dimethylacetoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 0.05370000000000008 | RDKit |
| 0.0537 | RDKit | |
| Molar Refractivity | 33.99199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 129.078978592 g/mol | RDKit |
| Boiling Point | 80-83 °C @ 0.5 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.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
