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

• ChemBase ID: 280653
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1(ccc(cc1)CC(C)C)[C@@H](O)C
• Canonical SMILES: CC(Cc1ccc(cc1)[C@@H](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/t10-/m0/s1
• InChIKey: VLVILBSSXMZZCB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(2-methylpropyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(2-methylpropyl)phenyl]ethanol
• Synonyms: (1S)-1-(4-isobutylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863713
• PubChem SID: 180666184
• PubChem CID: 11062969

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%