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

• ChemBase ID: 263369
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(c1ccc(cc1)[C@@H](O)C)(C)(C)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C12H18O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9,13H,1-4H3/t9-/m0/s1
• InChIKey: KEJQAXFZHFUFBI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863689
• PubChem SID: 164319279
• PubChem CID: 6990571

CALCULATED PROPERTIES

• Acid pKa: 14.828987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1675274
• LogD (pH = 7.4): 3.1675274
• Log P: 3.1675274
• Molar Refractivity: 55.9586 cm^3
• Polarizability: 21.94274 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%