2-(2,5-dimethylphenyl)ethan-1-ol

• ChemBase ID: 180229
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: c1(c(ccc(c1)C)C)CCO
• Canonical SMILES: Cc1ccc(cc1CCO)C
• InChI: InChI=1S/C10H14O/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7,11H,5-6H2,1-2H3
• InChIKey: JJJCAJWXGQKFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)ethanol
• Synonyms: 2,5-Dimethylphenethyl alcohol

Database IDs

• CAS Number: 6972-51-6
• PubChem SID: 164236139
• PubChem CID: 247479

CALCULATED PROPERTIES

• Acid pKa: 15.896717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5214
• LogD (pH = 7.4): 2.5214
• Log P: 2.5214
• Molar Refractivity: 47.7113 cm^3
• Polarizability: 18.096277 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true