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

• ChemBase ID: 280708
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: c1(ccc(OCC(C)C)cc1)[C@@H](O)C
• Canonical SMILES: CC(COc1ccc(cc1)[C@@H](O)C)C
• InChI: InChI=1S/C12H18O2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/s1
• InChIKey: ISIRRYYGTXHVRQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863753
• PubChem SID: 180666239
• PubChem CID: 25324385

CALCULATED PROPERTIES

• Acid pKa: 14.81171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7091029
• LogD (pH = 7.4): 2.7091029
• Log P: 2.7091029
• Molar Refractivity: 57.5001 cm^3
• Polarizability: 22.670597 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%