(Propane-2，2-diylbis(2-hydroxybenzene-5，3，1-triyl))tetramethanol - ≥97% , CAS No.3957-22-0

CAS: 3957-22-0 Cat. No.: T694593 Molecular Weight: 348.4 EC Number: 223-553-1 PubChem CID: 77564

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC(=C(C(=C1)CO)O)CO)C2=CC(=C(C(=C2)CO)O)CO
• IUPAC Name: 4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
• InChIKey: ZRIRUWWYQXWRNY-UHFFFAOYSA-N
• INCHI: 1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3
• Isomeric SMILES: CC(C)(C1=CC(=C(C(=C1)CO)O)CO)C2=CC(=C(C(=C2)CO)O)CO
• PubChem CID: 77564
• Molecular Weight: 348.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphenols
• Alternative Parents: Phenylpropanes Benzyl alcohols Phenols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Phenylpropane - Benzyl alcohol - Phenol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
• 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: 348.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 348.157 Da
• Monoisotopic Mass: 348.157 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 351.000
• 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