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

• ChemBase ID: 256086
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(c1ccc(cc1)C(O)C)(C)(C)C
• Canonical SMILES: CC(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
• InChIKey: KEJQAXFZHFUFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34386-42-0
• MDL Number: MFCD00021869
• PubChem SID: 164311996
• PubChem CID: 260731

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%