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N-(4-Methoxyphenyl)-3-Oxobutanamide
CAS: 5437-98-9 | C11H13NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5437-98-9
Molecular Formula:
C11H13NO3
Molecular Mass:
207.23 g/mol
Names and Synonyms:
N-(4-Methoxyphenyl)-3-Oxobutanamide
Butanamide, N-(4-methoxyphenyl)-3-oxo-
p-Acetoacetanisidide
N-(4-Methoxyphenyl)-3-oxobutanamide
4′-Methoxyacetoacetanilide
N-(4-Methoxyphenyl)acetoacetamide
p-Methoxyacetoacetanilide
Acetoacetic acid p-anisidide
NSC 116392
NSC 16508
NSC 216130
N-(4-Methoxyphenyl)acetylacetamide
Identifiers:
SMILES:
COc1ccc(NC(=O)CC(C)=O)cc1
InChI:
InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
Key Properties
Melting Point
117-118 °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
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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 | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SWAJJKROCOJICG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | N-(4-Methoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 1.6127999999999998 | RDKit |
| Molar Refractivity | 56.92170000000002 | RDKit |
