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40601-76-1

Basic Information
CAS No.: 40601-76-1
Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-
Article Data: 34
Cas Database
Molecular Structure:
Molecular Structure of 40601-76-1 (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-)
Formula: C42H57N3O6
Molecular Weight: 699.931
Synonyms: 1,3,5-Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione;Thanox 1790;Irganox 1790;Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate;
EINECS: 254-996-9
Density: 1.172 g/cm3
Melting Point: 163-165 °C(lit.)
Boiling Point: 793.8 °C at 760 mmHg
Flash Point: 433.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 126.69000
LogP: 7.17630
Synthetic route
23500-79-0

2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride

3047-33-4

sodium cyanurate

40601-76-1

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 120℃; for 14h; Inert atmosphere;99.1%
With tributylphosphine In N,N-dimethyl-formamide at 140℃; for 14h; Reagent/catalyst; Temperature;76%
Stage #1: 2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride With copper(l) iodide; potassium hexamethylsilazane In acetonitrile for 0.5h; Inert atmosphere;
Stage #2: sodium cyanurate In acetonitrile for 12h; Inert atmosphere; Reflux;
64.6%
93982-04-8

3-(bromomethyl)-6-tert-butyl-2,4-dimethylphenol

3047-33-4

sodium cyanurate

40601-76-1

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate

Conditions
ConditionsYield
Stage #1: 3-(bromomethyl)-6-tert-butyl-2,4-dimethylphenol With copper(l) iodide; potassium hexamethylsilazane In acetonitrile for 0.5h; Inert atmosphere;
Stage #2: sodium cyanurate In acetonitrile for 6h; Reagent/catalyst; Inert atmosphere; Reflux;
95.3%
108-80-5

cyanuric acid

2,6-dimethyl-4-tert-butyl-3-hydroxybenzyl methyl ether

40601-76-1

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate

Conditions
ConditionsYield
With toluene-4-sulfonic acid In n-heptane at 120℃; for 9h; Solvent; Reagent/catalyst; Temperature; Green chemistry;92.07%
108-80-5

cyanuric acid

23500-79-0

2,6-di-methyl-4-tert-butyl-3-hydroxybenzyl chloride

40601-76-1

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 90 - 120℃; for 6.5h;85%
1879-09-0

2,4-dimethyl-6-tert-butylphenol

40601-76-1

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)isocyanurate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / water / 50 h / 38 °C
2: thionyl chloride; triethylamine / toluene / 0 °C
3: tributylphosphine / N,N-dimethyl-formamide / 14 h / 140 °C
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Specification

1.Introduciton of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate

The Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate is an organic compound with the formula C42H57N3O6. The IUPAC name of this chemical is 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione. With the CAS registry number 40601-76-1, it is also named as 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris((4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl)methyl)-. The product's categories are Organics; Polymer Additives; Polymer Science; Stabilizers.

2.Physical properties about Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate

(1)ACD/LogP: 8.03; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.03; (4)ACD/LogD (pH 7.4): 8.03; (5)ACD/BCF (pH 5.5): 747969.19; (6)ACD/BCF (pH 7.4): 747888.75; (7)ACD/KOC (pH 5.5): 557308.5; (8)ACD/KOC (pH 7.4): 557248.5; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 88.62 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 202.18 cm3; (15)Molar Volume: 597 cm3; (16)Polarizability: 80.15×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 433.9 °C; (20)Enthalpy of Vaporization: 119.47 kJ/mol; (21)Boiling Point: 793.8 °C at 760 mmHg; (22)Vapour Pressure: 3.55E-26 mmHg at 25°C.

3. Safety information of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate

This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

4.Structure descriptors of Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate


(1)SMILES: O=C1N(C(=O)N(C(=O)N1Cc2c(c(O)c(cc2C)C(C)(C)C)C)Cc3c(cc(c(O)c3C)C(C)(C)C)C)Cc4c(cc(c(O)c4C)C(C)(C)C)C
(2)InChI: InChI=1/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
(3)InChIKey: XYXJKPCGSGVSBO-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
(5)Std. InChIKey: XYXJKPCGSGVSBO-UHFFFAOYSA-N