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Acetoacetamide
CAS: 5977-14-0 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5977-14-0
Molecular Formula:
C4H7NO2
Molecular Weight:
101.10499999999999 g/mol
Names and Synonyms:
Acetoacetamide
3-Oxobutyramide
NSC 632231
Acetoacetic acid amide
Acetylacetamide
α-Acetylacetamide
3-Oxobutanamide
Acetoacetamide
Butanamide, 3-oxo-
Identifiers:
SMILES:
CC(=O)CC(=N)O
InChI:
InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.047678464 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 | 2 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 | 61.150000000000006 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5007699999999999 | RDKit |
| molecular_mass | 101.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)CC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GCPWJFKTWGFEHH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C None | Legacy Database |
| cas-name | Acetoacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.653499999999994 | RDKit |
