4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol

• ChemBase ID: 102509
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1
• Canonical SMILES: CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O
• InChI: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
• InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol
• IUPAC Traditional name: dihydrodiethylstilbestrol
• Synonyms: meso-3,4-bis[4-hydroxyphenyl]-hexane; Dihydrodiethylstilbestrol; 4,4'-(1,2-Diethylethylene)diphenol; HEXESTROL

Database IDs

• CAS Number: 84-16-2
• EC Number: 201-518-1
• PubChem SID: 162089920
• PubChem CID: 3606

CALCULATED PROPERTIES

• Acid pKa: 9.926587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3656373
• LogD (pH = 7.4): 5.36437
• Log P: 5.3656535
• Molar Refractivity: 82.6572 cm^3
• Polarizability: 32.048504 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SL0560850
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02101938

Crystalline
Purity: ~99%