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Ethyl 4-(Diethylamino)Benzoate
CAS: 10287-54-4 | C13H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10287-54-4
Molecular Formula:
C13H19NO2
Molecular Mass:
221.30 g/mol
Names and Synonyms:
Ethyl 4-(Diethylamino)Benzoate
Benzoic acid, 4-(diethylamino)-, ethyl ester
Benzoic acid, p-(diethylamino)-, ethyl ester
Ethyl 4-(diethylamino)benzoate
Ethyl p-(diethylamino)benzoate
Ethyl p-(N,N-diethylamino)benzoate
p-(Diethylamino)benzoic acid ethyl ester
NSC 147493
Identifiers:
SMILES:
CCOC(=O)c1ccc(N(CC)CC)cc1
InChI:
InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3
Key Properties
Boiling Point
132-138 °C @ Press: 1.2 Torr
CAS Common Chemistry
Melting Point
43 °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 | |
| Boiling Point | 132-138 °C @ Press: 1.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPKFLEVLLPKCIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | Ethyl 4-(diethylamino)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 2.709500000000001 | RDKit |
| Molar Refractivity | 65.95950000000005 | RDKit |
