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Molecule
N-(4-Methylphenyl)-3-Oxobutanamide
CAS: 2415-85-2 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2415-85-2
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
2415-85-2
SMILES
CC(=O)CC(=O)Nc1ccc(C)cc1
InChI Key
MJGLMEMIYDUEHA-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
Names and Synonyms
- N-(4-Methylphenyl)-3-Oxobutanamide Synonym
- Butanamide, N-(4-methylphenyl)-3-oxo- Synonym
- p-Acetoacetotoluidide Synonym
- N-(4-Methylphenyl)-3-oxobutanamide Synonym
- Acetoacet-p-toluidide Synonym
- 4′-Methylacetoacetanilide Synonym
- Acetoacetic acid p-toluidide Synonym
- p-Methylacetoacetanilide Synonym
- NSC 50631 Synonym
- 1-(4-Methylphenylamino)buta-1,3-dione Synonym
- N-(4-Methylphenyl)acetylacetamide Synonym
- N-(p-Methylphenyl)-2-acetylacetamide Synonym
- 3-Oxo-N-(p-tolyl)butanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MJGLMEMIYDUEHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | N-(4-Methylphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.91262 | RDKit |
| 1.9126 | RDKit | |
| Molar Refractivity | 55.106700000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
