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Molecule
N-Methylacetoacetamide
CAS: 20306-75-6 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20306-75-6
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
20306-75-6
SMILES
CN=C(O)CC(C)=O
InChI Key
ATWLCPHWYPSRBQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
Names and Synonyms
- N-Methylacetoacetamide Synonym
- Butanamide, N-methyl-3-oxo- Synonym
- Acetoacetamide, N-methyl- Synonym
- N-Methyl-3-oxobutanamide Synonym
- 2-Acetyl-N-methylacetamide Synonym
- N-Methylacetoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999999 g/mol | RDKit | |
| 115.132 g/mol | RDKit | |
| 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 |
| 49.66 Ų | RDKit | |
| LogP | 0.5518000000000001 | RDKit |
| 0.5518 | RDKit | |
| Molar Refractivity | 31.285799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
| Boiling Point | 170 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
