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Diethylamine Salicylate
CAS: 4419-92-5 | C11H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4419-92-5
- Molecular Formula
- C11H17NO3
- Molecular Mass
- 211.26 g/mol
Identifiers
CAS Registry Number
4419-92-5
SMILES
CCNCC.O=C(O)c1ccccc1O
InChI Key
JGMKRAUEFASZKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3.C4H11N/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-4-2/h1-4,8H,(H,9,10);5H,3-4H2,1-2H3
Names and Synonyms
- Diethylamine Salicylate Synonym
- Benzoic acid, 2-hydroxy-, compd. with N-ethylethanamine (1:1) Synonym
- Salicylic acid, compd. with diethylamine (1:1) Synonym
- Salicylic acid, compd. with Et2NH Synonym
- Salicylic acid, Et2NH salt Synonym
- Diethylamine, compd. with salicylic acid (1:1) Synonym
- Ethanamine, N-ethyl-, 2-hydroxybenzoate Synonym
- Damsal Synonym
- Diethylamine salicylate Synonym
- Diethylammonium salicylate Synonym
- Salicylic acid diethylamine salt Synonym
- Artrogota Synonym
- Salicylate diethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.261 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1O.N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3.C4H11N/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-4-2/h1-4,8H,(H,9,10);5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGMKRAUEFASZKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylamine salicylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.56 Ų | RDKit |
| LogP | 1.7062 | RDKit |
| Molar Refractivity | 59.283800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 211.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C11H17NO3.
