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N-Methylacetoacetamide
CAS: 20306-75-6 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20306-75-6
Molecular Formula:
C5H9NO2
Molecular Mass:
115.13 g/mol
Names and Synonyms:
N-Methylacetoacetamide
Butanamide, N-methyl-3-oxo-
Acetoacetamide, N-methyl-
N-Methyl-3-oxobutanamide
2-Acetyl-N-methylacetamide
N-Methylacetoacetamide
Identifiers:
SMILES:
CN=C(O)CC(C)=O
InChI:
InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
Key Properties
Boiling Point
170 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
47 °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 | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999999 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ATWLCPHWYPSRBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | N-Methylacetoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 0.5518000000000001 | RDKit |
| Molar Refractivity | 31.285799999999988 | RDKit |
