Pentaerythritol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) - ≥95% , CAS No.36913-60-7

CAS: 36913-60-7 Cat. No.: P932568 Molecular Weight: 656.900 EC Number: 998-548-7

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)(CO)COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: MFSAJLWSXLIOHZ-UHFFFAOYSA-N
• INCHI: 1S/C39H60O8/c1-35(2,3)27-17-25(18-28(33(27)44)36(4,5)6)13-15-31(42)46-23-39(21-40,22-41)24-47-32(43)16-14-26-19-29(37(7,8)9)34(45)30(20-26)38(10,11)12/h17-20,40-41,44-45H,13-16,21-24H2,1-12H3
• Molecular Weight: 656.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenols Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 656.900 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 656.429 Da
• Monoisotopic Mass: 656.429 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 866.000
• 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