2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate supplier

Name
2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate
EINECS 224-166-0
CAS No. 4221-80-1
Article Data5
CAS DataBase
Density 1.001 g/cm³
Solubility
Melting Point 195-197 °C
Formula C₂₉H₄₂O₃
Boiling Point 521.3 °C at 760 mmHg
Molecular Weight 438.651
Flash Point 191.3 °C
Transport Information
Appearance White powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms UVA-3; 3,5-Di; 2,4-di-tert-butylphenyl-3,5-dibutyl-4-hydroxybenzoate; UV-120; Tinuvin 120; UV ABSORBER-120; 2,4-TERT-BUTYLPHENYL-3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE; Sumisorb 400; 2,4-di-tert-butyl-phenyl 3,5-di-tert-butyl-4-hydroxy-benzoate; 2',4'-di-t.-butylphenyl 3,5-di-t.-butyl-4-hydroxybenzoate; 3,5-di-tert-butyl-4-hydroxybenzoic acid 2,4-di-tert-butyl-phenyl ester; DI-TERT-BUTYLPHENYL-3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE; 查看更多英文别名收起
PSA 46.53000
LogP 7.80140

Synthetic route

: 96-76-4
2,4-di-tert-Butylphenol

: 2511-22-0
methyl 3,5-di-tert-butyl-4-hydroxybenzoate

: 4221-80-1
3,5-di-tert-butyl-4-hydroxybenzoic acid 2,4-di-tert-butyl-phenyl ester

Conditions

Conditions	Yield
Stage #1: 2,4-di-tert-Butylphenol With sodium methylate at 120℃; under 675.068 Torr; for 10h; Stage #2: methyl 3,5-di-tert-butyl-4-hydroxybenzoate at 150℃; for 5h; Reagent/catalyst; Temperature; Pressure;	90%

: 96-76-4
2,4-di-tert-Butylphenol

: 1421-49-4
3,5-Di-tert-butyl-4-hydroxybenzoic acid

: 4221-80-1
3,5-di-tert-butyl-4-hydroxybenzoic acid 2,4-di-tert-butyl-phenyl ester

Conditions

Conditions	Yield
With oxalyl dichloride In toluene at 80 - 120℃; for 2h; Temperature; Solvent; Reagent/catalyst;	88.1%
With trichlorophosphate In 5,5-dimethyl-1,3-cyclohexadiene at 20 - 80℃; for 30h;	76%

: 96-76-4
2,4-di-tert-Butylphenol

: 51517-24-9
tert-butyl 3,5-di-tert-butyl-4-hydroxybenzoate

: 4221-80-1
3,5-di-tert-butyl-4-hydroxybenzoic acid 2,4-di-tert-butyl-phenyl ester

Conditions

Conditions	Yield
Stage #1: 2,4-di-tert-Butylphenol With lithium methanolate at 140℃; under 712.571 Torr; for 6h; Stage #2: tert-butyl 3,5-di-tert-butyl-4-hydroxybenzoate at 150℃; for 5h;	72%

2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate Specification

This chemical is called 3,5-Ditert-butyl-4-hydroxy-(2,4-ditert-butylphenyl)benzoate, and its CAS registry number is 4221-80-1. With the molecular formula of C₂₉H₄₂O₃, its molecular weight is 438.64. Additionally, its product category is Organics.

Other characteristics of the 3,5-Ditert-butyl-4-hydroxy-(2,4-ditert-butylphenyl)benzoate can be summarised as followings: (1)ACD/LogP: 9.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.98; (4)ACD/LogD (pH 7.4): 9.96; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 6378884; (8)ACD/KOC (pH 7.4): 6079172.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 133.32 cm³; (15)Molar Volume: 438 cm³; (16)Polarizability: 52.85×10^-24cm³; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 1.001 g/cm³; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 82.45 kJ/mol; (21)Boiling Point: 521.3 °C at 760 mmHg; (22)Vapour Pressure: 1.73E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C
2.InChI: InChI=1/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
3.InChIKey: KJYSXRBJOSZLEL-UHFFFAOYAZ

Product Name

2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate

Synthetic route

2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate Specification

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