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Molecule
Ethylhexyl Triazone
CAS: 88122-99-0 · C48H66N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88122-99-0
- Molecular Formula
- C48H66N6O6
- Molecular Mass
- 823.09 g/mol
Identifiers
CAS Registry Number
88122-99-0
SMILES
CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChI Key
JGUMTYWKIBJSTN-UHFFFAOYSA-N
InChI
InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)
Names and Synonyms
- Ethylhexyl Triazone Common Name
- Benzoic acid, 4,4′,4′′-(1,3,5-triazine-2,4,6-triyltriimino)tris-, 1,1′,1′′-tris(2-ethylhexyl) ester Synonym
- Benzoic acid, 4,4′,4′′-(1,3,5-triazine-2,4,6-triyltriimino)tris-, tris(2-ethylhexyl) ester Synonym
- Uvinul T 150 Synonym
- Octyl triazone Synonym
- 2,4,6-Trianilino(p-carbo-2-ethylhexyloxy)-1,3,5-triazine Synonym
- 2,4,6-Trianilino(p-carbo-2-ethylhexyl-1-oxy)-1,3,5-triazine Synonym
- Ethylhexyl triazone Synonym
- 2,4,6-Tris[4-(2-ethylhexyloxycarbonyl)anilino]-1,3,5-triazine Synonym
- UVT 150 Synonym
- Uvasorb ET Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 823.09 g/mol | CAS Common Chemistry |
| 823.0919999999999 g/mol | RDKit | |
| 823.092 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1=CC=C(C=C1)NC=2N=C(N=C(N2)NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54) | CAS Common Chemistry |
| InChI Key | InChIKey=JGUMTYWKIBJSTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethylhexyl triazone | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 27 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 153.65999999999997 Ų | RDKit |
| 153.66 Ų | RDKit | |
| 152.07 Ų | chempirical lib | |
| LogP | 12.221999999999984 | RDKit |
| 12.222 | RDKit | |
| Molar Refractivity | 239.76659999999913 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 822.504383832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 823.09 g/mol. Edit any field — others recompute live.
