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Molecule

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

Identifiers

CAS Registry Number

27676-62-6

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 Key

VNQNXQYZMPJLQX-UHFFFAOYSA-N

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

Names and Synonyms

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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 784.10 g/mol CAS Common Chemistry
784.095 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
6 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 126.69000000000001 Ų RDKit
126.69 Ų RDKit
LogP 9.218400000000004 RDKit
9.2184 RDKit
Molar Refractivity 233.04839999999913 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5625 RDKit
0.56 chempirical lib
Exact Mass 783.518636928 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 784.10 g/mol. Edit any field — others recompute live.

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