1-(4-methylphenyl)butan-2-ol

• ChemBase ID: 283243
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(CC(O)CC)ccc(cc1)C
• Canonical SMILES: CCC(Cc1ccc(cc1)C)O
• InChI: InChI=1S/C11H16O/c1-3-11(12)8-10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3
• InChIKey: FYGLQZUWRNFUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)butan-2-ol
• IUPAC Traditional name: 1-(4-methylphenyl)butan-2-ol
• Synonyms: 1-(4-methylphenyl)butan-2-ol

Database IDs

• MDL Number: MFCD11934523
• PubChem SID: 180668774
• PubChem CID: 10057864

CALCULATED PROPERTIES

• Acid pKa: 15.17647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.947076
• LogD (pH = 7.4): 2.947076
• Log P: 2.947076
• Molar Refractivity: 51.6129 cm^3
• Polarizability: 20.022598 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%