Back to Search
Molecule
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
Identifiers
CAS Registry Number
10287-54-4
SMILES
CCOC(=O)c1ccc(N(CC)CC)cc1
InChI Key
XPKFLEVLLPKCIW-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-(Diethylamino)Benzoate Common Name
- Benzoic acid, 4-(diethylamino)-, ethyl ester Synonym
- Benzoic acid, p-(diethylamino)-, ethyl ester Synonym
- Ethyl 4-(diethylamino)benzoate Synonym
- Ethyl p-(diethylamino)benzoate Synonym
- Ethyl p-(N,N-diethylamino)benzoate Synonym
- p-(Diethylamino)benzoic acid ethyl ester Synonym
- NSC 147493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.29999999999995 g/mol | RDKit | |
| 221.3 g/mol | RDKit | |
| 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 2.709500000000001 | RDKit |
| 2.7095 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 65.95950000000005 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 221.141578848 g/mol | RDKit |
| Boiling Point | 132-138 °C @ 1.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO2.
