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

• ChemBase ID: 87094
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(C)C)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)propan-2-yl]-2,6-dimethylphenol
• IUPAC Traditional name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
• Synonyms: 4,4'-Propane-2,2-diylbis(2,6-dimethylphenol); 2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane; Bisphenol A, tetramethyl; 4,4′-Isopropylidenebis(2,6-dimethylphenol); 4,4'-(Propane-2,2-diyl)bis(2,6-diMethylphenol); 2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane; Bisxylenol A; NSC 73730; 2,2-Bis(4-hydroxy-3,5-dimethylphenyl)propane; Tetramethylbisphenol A; 3,3',5,5'-Tetramethyl-4,4'-dihydroxydiphenyl-2,2-propane; 4,4'-Isopropylidenebis(2,6-dimethylphenol); 4,4'-Isopropylidenedi-2,6-xylenol; Tetramethyl Bisphenol A; 四甲基双酚 A; 2,2-双(4-羟基-3,5-二甲基苯基)丙烷

Database IDs

• CAS Number: 5613-46-7
• EC Number: 227-033-5
• MDL Number: MFCD00068238
• PubChem SID: 162074210; 24868251
• PubChem CID: 79717

CALCULATED PROPERTIES

• 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
• Molar Refractivity: 99.4399 cm^3
• Polarizability: 33.65708 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-165 °C(lit.); 162-165°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C[C6H2(CH3)2OH]2

DETAILS

Sigma Aldrich - 450502

Packaging
25 g in poly bottle

Toronto Research Chemicals - T300930

Tetramethylbisphenol A is 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)