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Molecule
N-(4-Ethoxyphenyl)-3-Oxobutanamide
CAS: 122-82-7 · C12H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-82-7
- Molecular Formula
- C12H15NO3
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
122-82-7
SMILES
CCOc1ccc(NC(=O)CC(C)=O)cc1
InChI Key
WWROGCAUSKGAMX-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
Names and Synonyms
- N-(4-Ethoxyphenyl)-3-Oxobutanamide Synonym
- Butanamide, N-(4-ethoxyphenyl)-3-oxo- Synonym
- p-Acetoacetophenetidide Synonym
- N-(4-Ethoxyphenyl)-3-oxobutanamide Synonym
- Acetoacetic acid p-phenetidide Synonym
- 4′-Ethoxyacetoacetanilide Synonym
- NSC 50630 Synonym
- 3-Oxo-N-(4′-ethoxyphenyl)butanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.25599999999997 g/mol | RDKit | |
| 221.256 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC)C=C1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WWROGCAUSKGAMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | N-(4-Ethoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 2.0029 | RDKit |
| Molar Refractivity | 61.53870000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 221.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 221.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3.
