(1S)-1-(2-methylphenyl)ethan-1-ol

• ChemBase ID: 262352
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1(c(C)cccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccccc1C)O
• InChI: InChI=1S/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3/t8-/m0/s1
• InChIKey: SDCBYRLJYGORNK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-methylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-methylphenyl)ethanol
• Synonyms: (1S)-1-(2-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863725
• PubChem SID: 164318262
• PubChem CID: 7568538

CALCULATED PROPERTIES

• Acid pKa: 14.820971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1358924
• LogD (pH = 7.4): 2.1358924
• Log P: 2.1358924
• Molar Refractivity: 42.3339 cm^3
• Polarizability: 16.406286 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%