1-[4-(2-methylpropyl)phenyl]ethan-1-ol

• ChemBase ID: 171760
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1c(ccc(c1)CC(C)C)C(O)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(O)C)C
• InChI: InChI=1S/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3
• InChIKey: VLVILBSSXMZZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-(2-methylpropyl)phenyl]ethanol
• Synonyms: 1-[4-(2-methylpropyl)phenyl]ethan-1-ol; α-Methyl-4-(2-methylpropyl)benzenemethanol; 1-(4-Isobutylphenyl)ethanol; 1-(4'-Isobutylphenyl)ethanol; 1-(p-Isobutylphenyl)ethanol; 4-(2-Methylpropyl)-α-methylbenzenemethanol; α-(4-Isobutylphenyl)ethyl Alcohol; α-(4-Isobutylphenyl)ethanol

Database IDs

• CAS Number: 40150-92-3
• MDL Number: MFCD08275597
• PubChem SID: 164227670
• PubChem CID: 181654

CALCULATED PROPERTIES

• Acid pKa: 14.83491
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.312049
• LogD (pH = 7.4): 3.312049
• Log P: 3.312049
• Molar Refractivity: 56.0845 cm^3
• Polarizability: 21.94412 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.369

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - I780300

The photodegradation product of Ibuprofen (I140000). Shows cytotoxicity activity.

REFERENCES

• Kobayashi, S., et al.: Biochemistry, 23, 4589 (1984)
• Karthein, R., et al.: Eur. J. Biochem., 171, 313 (1984)
• Maranon, M., et al.: Phytochem., 37, 1217 (1984)