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Molecule
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
Identifiers
CAS Registry Number
97-36-9
SMILES
CC(=O)CC(O)=Nc1ccc(C)cc1C
InChI Key
HGVIAKXYAZRSEG-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2,4-Dimethylphenyl)-3-Oxobutanamide Synonym
- Butanamide, N-(2,4-dimethylphenyl)-3-oxo- Synonym
- 2′,4′-Acetoacetoxylidide Synonym
- N-(2,4-Dimethylphenyl)-3-oxobutanamide Synonym
- 1-Acetoacetylamino-2,4-dimethylbenzene Synonym
- Acetoacetic acid m-xylidide Synonym
- Acetoaceto-m-xylidide Synonym
- Acetoacetyl-m-xylidide Synonym
- 2,4-Acetoacetoxylidide Synonym
- N-Acetoacetyl-2,4-xylidine Synonym
- 2′,4′-Dimethylacetoacetanilide Synonym
- o,p-Dimethylacetoacetanilide Synonym
- NSC 8398 Synonym
- N-(2,4-Dimethylphenyl)acetoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999998 g/mol | RDKit | |
| 205.257 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 |
| 2.8705 | RDKit | |
| Molar Refractivity | 60.93780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 205.11027872 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 = 205.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO2.
