Back to Search
2-Acetyl-4-Butyramidophenol
CAS: 40188-45-2 | C12H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40188-45-2
Molecular Formula:
C12H15NO3
Molecular Mass:
221.26 g/mol
Names and Synonyms:
2-Acetyl-4-Butyramidophenol
Butanamide, N-(3-acetyl-4-hydroxyphenyl)-
N-(3-Acetyl-4-hydroxyphenyl)butanamide
2-Acetyl-4-butyramidophenol
3′-Acetyl-4′-hydroxybutyranilide
N-(3-Acetyl-4-hydroxyphenyl)butyramide
Identifiers:
SMILES:
CCCC(O)=Nc1ccc(O)c(C(C)=O)c1
InChI:
InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)
Key Properties
Melting Point
118-119 °C @ Solvent: Ethanol
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(C1=CC(=CC=C1O)NC(=O)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FGWZEOPEZISTTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Acetyl-4-butyramidophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89000000000001 Ų | RDKit |
| LogP | 2.9829000000000008 | RDKit |
| Molar Refractivity | 62.743100000000034 | RDKit |
