84633-54-5

Basic information

• Product Name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester
• Synonyms: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester;PENTAERYTHRITOLTRIS[3-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL]PROPIONATE
• CAS NO: 84633-54-5
• Molecular Formula: C₅₆H₈₄O₁₀
• Molecular Weight: 917.26
• Mol File: 84633-54-5.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 822.1±60.0 °C(Predicted)
• Appearance: /
• Density: 1.085±0.06 g/cm3(Predicted)
• PKA: 11.84±0.40(Predicted)
• CAS DataBase Reference: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester(84633-54-5)
• EPA Substance Registry System: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester(84633-54-5)

Safety Data

• Hazardous Substances Data: 84633-54-5(Hazardous Substances Data)

Usage

Uses

An antioxidant for plastics.

Upstream product

• 115-77-5 Pentaerythritol 
• 6386-38-5 methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate 
• 24676-69-5 potassium 2,6-di-tert-butylphenolate 
• 36913-60-7 bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyloxymethyl]bis(hydroxymethyl)methane 

Downstream Products

• 6683-19-8 ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol 

Relevant articles and documents

Transesterification of methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate with tetrakis(hydroxymethyl)methane. the properties of the reaction products

The transesterification of methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate with tetrakis(hydroxymethyl)methane depends on the equilibrium constants of the reversible reactions; for the final step, the equilibrium constant is K 1. The molecular geometries and the enthalpies and entropies of the equilibrium reactions were calculated by the semiempirical PM6 quantum chemical method. The thermodynamic equilibrium constants of the reversible reactions were calculated by the Boltzmann equation from the Gibbs energies G f ○. For tris-[3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoyloxymethyl](hydroxymethyl)methane, the dipole moment is μ = 0.97 D and the energy of the O-H homolysis is D OH = 347.3 kJ mol -1. For tetrakis[3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoyloxymethyl]methane, μ is 5.6 D and D OH is 321 kJ mol -1. The geometry of the structure affects the H-O homolysis energy and the chain termination coefficient under the conditions of inhibited cumene oxidation.