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Tris(3,5-Di-Tert-Butyl-4-Hydroxybenzyl) Isocyanurate
CAS: 27676-62-6 | C48H69N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27676-62-6
Molecular Formula:
C48H69N3O6
Molecular Mass:
784.10 g/mol
Names and Synonyms:
Tris(3,5-Di-Tert-Butyl-4-Hydroxybenzyl) Isocyanurate
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-
1,3,5-Tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazine-2,4,6(1H,3H,5H)-trione
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
1,3,5-Tris(4-hydroxy-3,5-di-tert-butylbenzyl)cyanuric acid
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazinetrione
Good-rite 3114
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazin-2,4,6(1H,3H,5H)-trione
AO 2
AgeRite GT
Mark AO 20
Irganox 3114
G 3114
Vixid
1,3,5-Tris(3′,5′-di-tert-butyl-4′-hydroxybenzyl)-5-triazine-2,4,6(1H,3H,5H)-trione
Anox 3114
Mixxim AO 20
Vanox GT
ADK Stab AO 20
Yoshinox 314
Keminox 314
1,3,5-Tri(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
Ethanox 314
IR 3114
Cyanox 1741
Anox IC 14
Alvinox FB
Antioxidant 3114
1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)[1,3,5]triazin-2,4,6-trione
Hostanox M 014
AT 3114
AO 20
AO 106
E 043
Thanox 3114
AO 1179
Antioxidant 1179
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)isocyanuric acid)
Songnox 3114
Sonox 3114
AO 20 antioxidant
Adeka Stab AO 20
Chinox 3114
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione
1,3,5-Tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
AO 3114
Evernox 3114
Identifiers:
SMILES:
CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
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 | 784.10 g/mol | CAS Common Chemistry |
| 784.095 g/mol | RDKit | |
| 783.518636928 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)N(C(=O)N1CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNQNXQYZMPJLQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 126.69000000000001 Ų | RDKit |
| LogP | 9.218400000000004 | RDKit |
| Molar Refractivity | 233.04839999999913 | RDKit |
