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N-(2,4-Dimethylphenyl)-3-Oxobutanamide
CAS: 97-36-9 | C12H15NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97-36-9
Molecular Formula:
C12H15NO2
Molecular Mass:
205.26 g/mol
Names and Synonyms:
N-(2,4-Dimethylphenyl)-3-Oxobutanamide
Butanamide, N-(2,4-dimethylphenyl)-3-oxo-
2′,4′-Acetoacetoxylidide
N-(2,4-Dimethylphenyl)-3-oxobutanamide
1-Acetoacetylamino-2,4-dimethylbenzene
Acetoacetic acid m-xylidide
Acetoaceto-m-xylidide
Acetoacetyl-m-xylidide
2,4-Acetoacetoxylidide
N-Acetoacetyl-2,4-xylidine
2′,4′-Dimethylacetoacetanilide
o,p-Dimethylacetoacetanilide
NSC 8398
N-(2,4-Dimethylphenyl)acetoacetamide
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1ccc(C)cc1C
InChI:
InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
Key Properties
Melting Point
175-176 °C @ Solvent: Methanol
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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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 |
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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 | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999998 g/mol | RDKit | |
| 205.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1C)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HGVIAKXYAZRSEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | N-(2,4-Dimethylphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.870540000000002 | RDKit |
| Molar Refractivity | 60.93780000000003 | RDKit |
