Pentaerythritol tetrakis (3,5-di-tert-butyl-4-hydroxyhydrocinnamate) - ≥95%(HPLC) , CAS No.6683-19-8

CAS: 6683-19-8 Cat. No.: P136696 Molecular Weight: 1177.66 EC Number: 229-722-6 PubChem CID: 64819

GRADE & PURITY ≥95%(HPLC)

Synonyms

Tetraalkofen BPE | Pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate) | Tetrakis[methylene-3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]methane | 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diy

Storage

Room temperature

Shipped In

Normal

Overview

Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) (PT) is a sterically hindered phenolic antioxidant and a heat stabilizer mainly used to enhance the oxidative resistance and protection against the toxicity of solvents. It has a glass transition temperature of 50 ℃and can be annealed at room temperature.
Application：
PT can be used as an additive to protect biaxially-oriented propylene (BOPP) capacitor film from thermal oxidation on UV exposure. It can also be used as a standard material to study the gas-cluster ion sputtering (GCIS) using X-ray photoelectron microscopy (XPS) and Atomic force microscopy (AFM).

Specifications

Synonyms

Tetraalkofen BPE | Pentaerythritol tetrakis(3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propionate) | Tetrakis[methylene-3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propionate]methane | 2, 2-Bis(((3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1, 3-diy

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 488183643
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183643
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: [3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: BGYHLZZASRKEJE-UHFFFAOYSA-N
• INCHI: 1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
• RTECS: DA8340900
• PubChem CID: 64819
• Molecular Weight: 1177.66
• Reaxy-Rn: 2035465

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Phenylpropanes Phenols Fatty acid esters Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Phenylpropane - Phenol - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.3 g/l 20 °C; Soluble in Chloroform,Acetone,Toluene
• Melt Point(°C): 113°C-120°C
• Molecular Weight: 1177.600 g/mol
• XLogP3: 19.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 32
• Exact Mass: 1176.78 Da
• Monoisotopic Mass: 1176.78 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 85
• Formal Charge: 0
• Complexity: 1730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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