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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
Names and Synonyms:
N-(4-Ethoxyphenyl)-3-Oxobutanamide
Butanamide, N-(4-ethoxyphenyl)-3-oxo-
p-Acetoacetophenetidide
N-(4-Ethoxyphenyl)-3-oxobutanamide
Acetoacetic acid p-phenetidide
4′-Ethoxyacetoacetanilide
NSC 50630
3-Oxo-N-(4′-ethoxyphenyl)butanamide
Identifiers:
SMILES:
CCOc1ccc(NC(=O)CC(C)=O)cc1
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)
Key Properties
Melting Point
104-105 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 221.26 g/mol | CAS Common Chemistry |
| 221.25599999999997 g/mol | RDKit | |
| 221.10519334 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 | RDKit |
