3,3-dimethyl-1-phenylbutan-2-ol

• ChemBase ID: 268866
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(C(Cc1ccccc1)O)(C)(C)C
• Canonical SMILES: OC(C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3
• InChIKey: PDQJOXWPESMTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-phenylbutan-2-ol
• IUPAC Traditional name: 3,3-dimethyl-1-phenylbutan-2-ol
• Synonyms: 3,3-dimethyl-1-phenylbutan-2-ol

Database IDs

• MDL Number: MFCD03939727
• PubChem SID: 164324776
• PubChem CID: 5051506

CALCULATED PROPERTIES

• Acid pKa: 14.614163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1766284
• LogD (pH = 7.4): 3.1766284
• Log P: 3.1766284
• Molar Refractivity: 55.4414 cm^3
• Polarizability: 21.94986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%