Pentaerythritol tris(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) - ≥95% , CAS No.84633-54-5

CAS: 84633-54-5 Cat. No.: P930265 Molecular Weight: 917.300 EC Number: 617-605-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(CO)(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
• IUPAC Name: [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: PLTOWUBLEPQHQC-UHFFFAOYSA-N
• INCHI: 1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3
• Molecular Weight: 917.300

Taxonomic Classification

Taxonomy Tree

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

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

• Molecular Weight: 917.300 g/mol
• XLogP3: 14.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 25
• Exact Mass: 916.606 Da
• Monoisotopic Mass: 916.606 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1290.000
• 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