(1S)-1-(2,4,5-trimethylphenyl)ethan-1-ol

• ChemBase ID: 265965
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(cc(c(cc1C)C)C)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1cc(C)c(cc1C)C)O
• InChI: InChI=1S/C11H16O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6,10,12H,1-4H3/t10-/m0/s1
• InChIKey: HETNQTUDBNSWTI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4,5-trimethylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,4,5-trimethylphenyl)ethanol
• Synonyms: (1S)-1-(2,4,5-trimethylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863733
• PubChem SID: 164321875
• PubChem CID: 25324365

CALCULATED PROPERTIES

• Acid pKa: 14.878429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1627352
• LogD (pH = 7.4): 3.1627352
• Log P: 3.1627352
• Molar Refractivity: 52.4163 cm^3
• Polarizability: 19.938097 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%
• Salt Data: Chiral