Back to Search
N-Acetylacetamide
CAS: 625-77-4 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-77-4
Molecular Formula:
C4H7NO2
Molecular Mass:
101.10 g/mol
Names and Synonyms:
N-Acetylacetamide
Acetamide, N-acetyl-
Diacetamide
N-Acetylacetamide
Diacetylamine
NSC 405639
Identifiers:
SMILES:
CC(=O)N=C(C)O
InChI:
InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
Key Properties
Boiling Point
223.5 °C
CAS Common Chemistry
Melting Point
79 °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 | 101.10 g/mol | CAS Common Chemistry |
| 101.10499999999999 g/mol | RDKit | |
| 101.047678464 g/mol | RDKit | |
| Boiling Point | 223.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBDPRIWBYHIAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | N-Acetylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 0.5093000000000001 | RDKit |
| Molar Refractivity | 26.41879999999999 | RDKit |
