4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

• ChemBase ID: 162397
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: c1(ccc(cc1)C1(c2ccc(cc2)O)CC(CC(C1)(C)C)C)O
• Canonical SMILES: CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3
• InChIKey: UMPGNGRIGSEMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
• IUPAC Traditional name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
• Synonyms: 1,1-Bis(4-hydroxyphenyl)-3,3,5-trimethylcyclohexane; 3,3,5-Trimethyl-1,1-bis(4-hydroxyphenyl)cyclohexane; 4,4'-(3,3,5-Trimethylcyclohexylidene)diphenol; BISP-TMC; BPTMC; Bis(4-hydroxyphenyl)-3,3,5-trimethylcyclohexane; Bisphenol TMC

Database IDs

• CAS Number: 129188-99-4
• PubChem SID: 162256532
• PubChem CID: 4134035

CALCULATED PROPERTIES

• Acid pKa: 9.756722
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7890167
• LogD (pH = 7.4): 5.7871437
• Log P: 5.789041
• Molar Refractivity: 104.8482 cm^3
• Polarizability: 36.92496 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B519570

Bisphenol TMC is a bisphenol derivative used in the preparation of polycarbonate, polyester and epoxy resins.

REFERENCES

• Freitag, D. et al.: Makromol. Chem. Rap. Comm., 12, 95 (1991)
• Masse, C.E. et al.: J. Appl. Polym. Sci., 60, 513 (1991)
• Turner, S.R. et al.: HIgh Perform. Polym., 17, 361 (1991)