3-[4-(2-methylpropyl)phenyl]propan-1-ol

• ChemBase ID: 242192
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: c1(CC(C)C)ccc(cc1)CCCO
• Canonical SMILES: OCCCc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C13H20O/c1-11(2)10-13-7-5-12(6-8-13)4-3-9-14/h5-8,11,14H,3-4,9-10H2,1-2H3
• InChIKey: JFAIHGYUKITHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropyl)phenyl]propan-1-ol
• IUPAC Traditional name: 3-[4-(2-methylpropyl)phenyl]propan-1-ol
• Synonyms: 3-[4-(2-methylpropyl)phenyl]propan-1-ol

Database IDs

• MDL Number: MFCD09028735
• PubChem SID: 164298102
• PubChem CID: 23168111

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6287038
• LogD (pH = 7.4): 3.6287038
• Log P: 3.6287038
• Molar Refractivity: 61.0217 cm^3
• Polarizability: 23.716022 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.668

Product Information

• Purity: 95%