2,4-dimethyl-4-phenylpentan-2-ol

• ChemBase ID: 80364
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: OC(CC(c1ccccc1)(C)C)(C)C
• Canonical SMILES: CC(c1ccccc1)(CC(O)(C)C)C
• InChI: InChI=1S/C13H20O/c1-12(2,10-13(3,4)14)11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3
• InChIKey: KQSZRLQXRKZELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-4-phenylpentan-2-ol
• IUPAC Traditional name: 2,4-dimethyl-4-phenylpentan-2-ol
• Synonyms: 2,4-Dimethyl-2-hydroxy-4-phenylpentane; 2,4-Dimethyl-4-phenylpentan-2-ol

Database IDs

• CAS Number: 5340-85-2
• MDL Number: MFCD00109299
• PubChem SID: 162067484
• PubChem CID: 219536

CALCULATED PROPERTIES

• Acid pKa: 15.367932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2233438
• LogD (pH = 7.4): 3.2233438
• Log P: 3.2233438
• Molar Refractivity: 60.3106 cm^3
• Polarizability: 23.796423 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant