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Molecule
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
Identifiers
CAS Registry Number
625-77-4
SMILES
CC(=O)N=C(C)O
InChI Key
ZSBDPRIWBYHIAF-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
Names and Synonyms
- N-Acetylacetamide Synonym
- Acetamide, N-acetyl- Synonym
- Diacetamide Synonym
- N-Acetylacetamide Synonym
- Diacetylamine Synonym
- NSC 405639 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.10 g/mol | CAS Common Chemistry |
| 101.10499999999999 g/mol | RDKit | |
| 101.105 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 |
| 0.5093 | RDKit | |
| Molar Refractivity | 26.41879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 101.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2.
