(1S)-1-(3,4-dimethylphenyl)ethan-1-ol

• ChemBase ID: 263249
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: c1c(ccc(c1C)C)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc(c(c1)C)C)O
• InChI: InChI=1S/C10H14O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6,9,11H,1-3H3/t9-/m0/s1
• InChIKey: WTTSQZZOTXFJJG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-dimethylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3,4-dimethylphenyl)ethanol
• Synonyms: (1S)-1-(3,4-dimethylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863672
• PubChem SID: 164319159
• PubChem CID: 13597248

CALCULATED PROPERTIES

• Acid pKa: 14.8679695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.649314
• LogD (pH = 7.4): 2.649314
• Log P: 2.649314
• Molar Refractivity: 47.3751 cm^3
• Polarizability: 18.171965 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%