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Molecule
2-(2-Hydroxy-3-Dodecyl-5-Methylphenyl)Benzotriazole
CAS: 23328-53-2 · C25H35N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23328-53-2
- Molecular Formula
- C25H35N3O
- Molecular Mass
- 393.58 g/mol
Identifiers
CAS Registry Number
23328-53-2
SMILES
CCCCCCCCCCCCc1cc(C)cc(-n2nc3ccccc3n2)c1O
InChI Key
VQMHSKWEJGIXGA-UHFFFAOYSA-N
InChI
InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3
Names and Synonyms
- 2-(2-Hydroxy-3-Dodecyl-5-Methylphenyl)Benzotriazole Systematic Name
- Phenol, 2-(2H-benzotriazol-2-yl)-6-dodecyl-4-methyl- Synonym
- p-Cresol, 2-(2H-benzotriazol-2-yl)-6-dodecyl- Synonym
- 2-(2H-Benzotriazol-2-yl)-6-dodecyl-4-methylphenol Synonym
- 2-(Benzotriazol-2-yl)-6-dodecyl-4-methylphenol Synonym
- Tinuvin 571 Synonym
- 2-(2-Hydroxy-3-dodecyl-5-methylphenyl)benzotriazole Synonym
- Tinuvin 171 Synonym
- 2-(3-Dodecyl-2-hydroxy-5-methylphenyl)benzotriazole Synonym
- (2-Hydroxy-3-dodecyl-5-methylphenyl)benzotriazole Synonym
- 2-(3′-Dodecyl-5′-methyl-2′-hydroxyphenyl)benzotriazole Synonym
- Tinogard TL Synonym
- 2-(3′-Dodecyl-2′-hydroxy-5′-methylphenyl)benzotriazole Synonym
- 2-(2-Hydroxy-3-dodecyl-5-methylphenyl)-2H-benzotriazole Synonym
- UV 571 Synonym
- T 571 Synonym
- 2-(3′-Dodecyl-5′-methyl-2′-hydroxyphenyl)benzotriazol Synonym
- Benzotriazolyl dodecyl p-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.58 g/mol | CAS Common Chemistry |
| 393.57500000000005 g/mol | RDKit | |
| 393.575 g/mol | RDKit | |
| 394.583 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(=CC1CCCCCCCCCCCC)C)N2N=C3C=CC=CC3=N2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQMHSKWEJGIXGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Hydroxy-3-dodecyl-5-methylphenyl)benzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 6.897920000000008 | RDKit |
| 6.8979 | RDKit | |
| Molar Refractivity | 120.81480000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 393.27801274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 393.58 g/mol. Edit any field — others recompute live.
