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

• ChemBase ID: 272832
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C(c1ccc(cc1)C(O)CC)(C)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C13H20O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9,12,14H,5H2,1-4H3
• InChIKey: WDEYOAWQRAMQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01070800
• PubChem SID: 164328742
• PubChem CID: 3279311

CALCULATED PROPERTIES

• Acid pKa: 14.51428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6900496
• LogD (pH = 7.4): 3.6900496
• Log P: 3.6900496
• Molar Refractivity: 60.4826 cm^3
• Polarizability: 23.789347 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.768

Product Information

• Purity: 95%