Back to Search
Ethyl 4-(Butylamino)Benzoate
CAS: 94-32-6 | C13H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-32-6
Molecular Formula:
C13H19NO2
Molecular Mass:
221.30 g/mol
Names and Synonyms:
Ethyl 4-(Butylamino)Benzoate
Benzoic acid, 4-(butylamino)-, ethyl ester
Benzoic acid, p-(butylamino)-, ethyl ester
Ethyl 4-(butylamino)benzoate
Ethyl p-butylaminobenzoate
Identifiers:
SMILES:
CCCCNc1ccc(C(=O)OCC)cc1
InChI:
InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3
Key Properties
Melting Point
68 °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 | 221.30 g/mol | CAS Common Chemistry |
| 221.29999999999995 g/mol | RDKit | |
| 221.141578848 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTXRSQYDLPYYNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Ethyl 4-(butylamino)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 3.0753000000000013 | RDKit |
| Molar Refractivity | 65.79620000000004 | RDKit |
