2,2-Bis(4-hydroxy-3-methylphenyl)propane - ≥98%(GC) , CAS No.79-97-0

CAS: 79-97-0 Cat. No.: B153214 Molecular Weight: 256.35 Beilstein Registry Number: 6(1)495 EC Number: 201-240-0

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0652040 | B1567 | o-Cresol,4'-isopropylidenedi- | Phenol, 4,4'-(1-methylethylidene)bis(2-methyl- | Bis-o-cresol A | NCGC00248697-02 | W-104256 | NCGC00258108-01 | Tox21_200554 | PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS(2-METHYL)- | 4,4'-propane-2,2-diylbis

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0652040 | B1567 | o-Cresol, 4'-isopropylidenedi- | Phenol, 4, 4'-(1-methylethylidene)bis(2-methyl- | Bis-o-cresol A | NCGC00248697-02 | W-104256 | NCGC00258108-01 | Tox21_200554 | PHENOL, 4, 4'-(1-METHYLETHYLIDENE)BIS(2-METHYL)- | 4, 4'-propane-2, 2-diylbis

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180112
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180112
• Canonical Smiles: CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O
• IUPAC Name: 4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
• InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N
• INCHI: 1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
• Isomeric SMILES: CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O
• WGK Germany: 3
• RTECS: GP1750000
• Molecular Weight: 256.35
• Beilstein: 6(1)495
• Reaxy-Rn: 2053755
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2053755&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: Phenylpropanes Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Phenylpropane - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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 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: bisphenol

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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 139-142℃
• Molecular Weight: 256.339 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 256.146 Da
• Monoisotopic Mass: 256.146 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 272.000
• 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

References

1. Zhang Jie, Zhang Tiehua, Guan Tianzhu, Yu Hansong, Li Tiezhu.  (2017)  In vitro and in silico assessment of the structure-dependent binding of bisphenol analogues to glucocorticoid receptor.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  409  (8): (2239-2246).  [PMID:28078411] [10.1007/s00216-016-0168-7]