(1S)-1-(4-butylphenyl)ethan-1-ol

• ChemBase ID: 280733
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1(ccc(cc1)CCCC)[C@@H](O)C
• Canonical SMILES: CCCCc1ccc(cc1)[C@@H](O)C
• InChI: InChI=1S/C12H18O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-10,13H,3-5H2,1-2H3/t10-/m0/s1
• InChIKey: IMXTYZIZHGRRMC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-butylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-butylphenyl)ethanol
• Synonyms: (1S)-1-(4-butylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863771
• PubChem SID: 180666264
• PubChem CID: 12024998

CALCULATED PROPERTIES

• Acid pKa: 14.83594
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4695985
• LogD (pH = 7.4): 3.4695985
• Log P: 3.4695985
• Molar Refractivity: 56.1369 cm^3
• Polarizability: 21.94428 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%