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N-(4-Methylphenyl)-3-Oxobutanamide
CAS: 2415-85-2 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2415-85-2
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
N-(4-Methylphenyl)-3-Oxobutanamide
Butanamide, N-(4-methylphenyl)-3-oxo-
p-Acetoacetotoluidide
N-(4-Methylphenyl)-3-oxobutanamide
Acetoacet-p-toluidide
4′-Methylacetoacetanilide
Acetoacetic acid p-toluidide
p-Methylacetoacetanilide
NSC 50631
1-(4-Methylphenylamino)buta-1,3-dione
N-(4-Methylphenyl)acetylacetamide
N-(p-Methylphenyl)-2-acetylacetamide
3-Oxo-N-(p-tolyl)butanamide
Identifiers:
SMILES:
CC(=O)CC(=O)Nc1ccc(C)cc1
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)
Key Properties
Melting Point
94-95 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.094628656 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.106700000000025 | RDKit |
