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Molecule
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
Identifiers
CAS Registry Number
2174-16-5
SMILES
O=C(O)c1ccccc1O.OCCN(CCO)CCO
InChI Key
UEVAMYPIMMOEFW-UHFFFAOYSA-N
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
Names and Synonyms
- Trolamine Salicylate Synonym
- Benzoic acid, 2-hydroxy-, compd. with 2,2′,2′′-nitrilotris[ethanol] (1:1) Synonym
- Salicylic acid, compd. with 2,2′,2′′-nitrilotriethanol (1:1) Synonym
- Ethanol, 2,2′,2′′-nitrilotris-, 2-hydroxybenzoate (salt) Synonym
- Salicylic acid triethanolamine salt Synonym
- Triethanolaminium salicylate Synonym
- Myoflex Synonym
- Trolamine salicylate Synonym
- TEA salicylate Synonym
- Sunarome W Synonym
- Neo Heliopan TS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.31 g/mol | CAS Common Chemistry |
| 287.312 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 |
| 121.46 Ų | RDKit | |
| 121.23 Ų | chempirical lib | |
| LogP | -0.6443000000000003 | RDKit |
| -0.6443 | RDKit | |
| Molar Refractivity | 72.76350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 287.136887392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
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MW = 287.31 g/mol. Edit any field — others recompute live.
