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Molecule
Acetoacetamide
CAS: 5977-14-0 · C4H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5977-14-0
- Molecular Formula
- C4H7NO2
- Molecular Mass
- 101.10 g/mol
Identifiers
CAS Registry Number
5977-14-0
SMILES
CC(=O)CC(=N)O
InChI Key
GCPWJFKTWGFEHH-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
Names and Synonyms
- Acetoacetamide Common Name
- Butanamide, 3-oxo- Synonym
- Acetoacetamide Synonym
- 3-Oxobutanamide Synonym
- α-Acetylacetamide Synonym
- Acetylacetamide Synonym
- Acetoacetic acid amide Synonym
- NSC 632231 Synonym
- 3-Oxobutyramide 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 | |
| Canonical SMILES | O=C(N)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GCPWJFKTWGFEHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Acetoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.150000000000006 Ų | RDKit |
| 61.15 Ų | RDKit | |
| LogP | 0.5007699999999999 | RDKit |
| 0.5008 | RDKit | |
| Molar Refractivity | 25.653499999999994 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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5
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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 = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2.
