2,2-Bis(3-cyclohexyl-4-hydroxyphenyl)propane - ≥98%(HPLC) , CAS No.57100-74-0

CAS: 57100-74-0 Cat. No.: B153206 Molecular Weight: 392.58 Beilstein Registry Number: 6(4)6937 EC Number: 678-182-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

AS-66972 | 2,2-Bis(3-cyclohexyl-4-hydroxyphenyl)propane | 2-CYCLOHEXYL-4-[2-(3-CYCLOHEXYL-4-HYDROXYPHENYL)PROPAN-2-YL]PHENOL | D88959 | 2,2-Bis(4-hydroxy-3-cyclohexylphenyl)propane | 4,4'-Isopropylidenebis(2-cyclohexylphenol) | AKOS015840744 | SCHEMBL6818

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-66972 | 2, 2-Bis(3-cyclohexyl-4-hydroxyphenyl)propane | 2-CYCLOHEXYL-4-[2-(3-CYCLOHEXYL-4-HYDROXYPHENYL)PROPAN-2-YL]PHENOL | D88959 | 2, 2-Bis(4-hydroxy-3-cyclohexylphenyl)propane | 4, 4'-Isopropylidenebis(2-cyclohexylphenol) | AKOS015840744 | SCHEMBL6818

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196948
• Canonical Smiles: CC(C)(C1=CC(=C(C=C1)O)C2CCCCC2)C3=CC(=C(C=C3)O)C4CCCCC4
• IUPAC Name: 2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxyphenyl)propan-2-yl]phenol
• InChIKey: WKVWOPDUENJKAR-UHFFFAOYSA-N
• INCHI: 1S/C27H36O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h13-20,28-29H,3-12H2,1-2H3
• Isomeric SMILES: CC(C)(C1=CC(=C(C=C1)O)C2CCCCC2)C3=CC(=C(C=C3)O)C4CCCCC4
• Molecular Weight: 392.58
• Beilstein: 6(4)6937
• Reaxy-Rn: 3456594
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3456594&ln=

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: Cyclohexylphenols Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Cyclohexylphenol - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphenols. These are organic compounds containing two hydroxyphenyl group based on a diphenylmethane backbone.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Molecular Weight: 392.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 392.272 Da
• Monoisotopic Mass: 392.272 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 459.000
• 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