2,2-dimethyl-1-(4-methylphenyl)propan-1-ol

• ChemBase ID: 247122
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(C(C)(C)C)(c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)C(C(C)(C)C)O
• InChI: InChI=1S/C12H18O/c1-9-5-7-10(8-6-9)11(13)12(2,3)4/h5-8,11,13H,1-4H3
• InChIKey: IPMLKFCCZQQKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol
• Synonyms: 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol

Database IDs

• MDL Number: MFCD12153736
• PubChem SID: 164303032
• PubChem CID: 10397360

CALCULATED PROPERTIES

• Acid pKa: 14.070737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4013886
• LogD (pH = 7.4): 3.4013884
• Log P: 3.4013886
• Molar Refractivity: 55.7276 cm^3
• Polarizability: 21.945229 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%