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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 Weight: 784.095 g/mol

Names and Synonyms:

Tris(3,5-Di-Tert-Butyl-4-Hydroxybenzyl) Isocyanurate
Evernox 3114
AO 3114
1,3,5-Tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione
Chinox 3114
Adeka Stab AO 20
AO 20 antioxidant
Sonox 3114
Songnox 3114
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)isocyanuric acid)
Antioxidant 1179
AO 1179
Thanox 3114
E 043
AO 106
AO 20
AT 3114
Hostanox M 014
1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)[1,3,5]triazin-2,4,6-trione
Antioxidant 3114
Alvinox FB
Anox IC 14
Cyanox 1741
IR 3114
Ethanox 314
1,3,5-Tri(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
Keminox 314
Yoshinox 314
ADK Stab AO 20
Vanox GT
Mixxim AO 20
Anox 3114
1,3,5-Tris(3′,5′-di-tert-butyl-4′-hydroxybenzyl)-5-triazine-2,4,6(1H,3H,5H)-trione
Vixid
G 3114
Irganox 3114
Mark AO 20
AgeRite GT
AO 2
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazin-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)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
Good-rite 3114
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazinetrione
1,3,5-Tris(4-hydroxy-3,5-di-tert-butylbenzyl)cyanuric acid
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-s-triazine-2,4,6(1H,3H,5H)-trione
1,3,5-Tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
s-Triazine-2,4,6(1H,3H,5H)-trione, 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-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 784.095 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 783.518636928 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 57 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 9 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 6 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 4 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 126.69000000000001 Ų RDKit

Physical Properties

Property Value Source
LogP 9.218400000000004 RDKit
molecular_mass 784.10 g/mol Legacy Database
cas-canonical-smile 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 None Legacy Database
cas-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 None Legacy Database
cas-inchi-key InChIKey=VNQNXQYZMPJLQX-UHFFFAOYSA-N None Legacy Database
cas-name Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate None Legacy Database

Molar

Property Value Source
Molar Refractivity 233.04839999999913 RDKit

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