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Trolamine Salicylate
CAS: 2174-16-5 | C13H21NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2174-16-5
Molecular Formula:
C13H21NO6
Molecular Mass:
287.31 g/mol
Names and Synonyms:
Trolamine Salicylate
Benzoic acid, 2-hydroxy-, compd. with 2,2′,2′′-nitrilotris[ethanol] (1:1)
Salicylic acid, compd. with 2,2′,2′′-nitrilotriethanol (1:1)
Ethanol, 2,2′,2′′-nitrilotris-, 2-hydroxybenzoate (salt)
Salicylic acid triethanolamine salt
Triethanolaminium salicylate
Myoflex
Trolamine salicylate
TEA salicylate
Sunarome W
Neo Heliopan TS
Identifiers:
SMILES:
O=C(O)c1ccccc1O.OCCN(CCO)CCO
InChI:
InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2
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 | 287.31 g/mol | CAS Common Chemistry |
| 287.312 g/mol | RDKit | |
| 287.136887392 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trolamine_salicylate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1O.OCCN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UEVAMYPIMMOEFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trolamine salicylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.46000000000001 Ų | RDKit |
| LogP | -0.6443000000000003 | RDKit |
| Molar Refractivity | 72.76350000000002 | RDKit |
