4-[2-(4-hydroxy-3,5-dimethylphenyl)(2H6)propan-2-yl]-2,6-dimethylphenol

• ChemBase ID: 178455
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: c1(c(c(cc(c1)C(c1cc(c(c(c1)C)O)C)(C)C)C)O)C
• Canonical SMILES: CC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3
• InChIKey: ODJUOZPKKHIEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)(^2H₆)propan-2-yl]-2,6-dimethylphenol
• IUPAC Traditional name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)(^2H₆)propan-2-yl]-2,6-dimethylphenol
• Synonyms: 2,2-Bis[3,5-(dimethyl-d6)-4-hydroxyphenyl]propane; Bisxylenol A-d6; NSC 73730-d6; 2,2-Bis[4-hydroxy-3,5-(dimethyl-d6)phenyl]propane; Tetramethylbisphenol A-d6; 3,3',5,5'-Tetramethyl-4,4'-dihydroxydiphenyl-2,2-propane-d6; 4,4'-Isopropylidenebis[2,6-(dimethyl-d6)phenol]; 4,4'-Isopropylidenedi-2,6-xylenol-d6; Tetramethyl Bisphenol A-d6

Database IDs

• CAS Number: 203578-30-7
• PubChem SID: 164234365
• PubChem CID: 71752487

CALCULATED PROPERTIES

• Molar Refractivity: 99.4399 cm^3
• Polarizability: 33.660503 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 10.494618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0986567
• LogD (pH = 7.4): 6.0983133
• Log P: 6.098661

DETAILS

Toronto Research Chemicals - T300932

Labelled Tetramethylbisphenol A, a methylated congener of Bisphenol A. Tetramethylbisphenol A is a flame retardant with anti-thyroid hormonal activity. Tetramethylbisphenol A inhibits growth and interferes with microtubules in human fibroblasts in vitro

REFERENCES

• Lehmann, L. et al.: Chem.-Biol. Inter., 147, 273 (2004)
• Kitamura, S. et al.: Life Sci., 76, 1589 (2004)