(1R)-1-(2,4,6-trimethylphenyl)ethan-1-ol

• ChemBase ID: 280666
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(c(c(cc(c1)C)C)[C@H](O)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[C@H](O)C
• InChI: InChI=1S/C11H16O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10,12H,1-4H3/t10-/m1/s1
• InChIKey: GHPVPUABXGJRAW-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(2,4,6-trimethylphenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-1-(2,4,6-trimethylphenyl)ethanol
• Synonyms: (1R)-1-mesitylethanol

Database IDs

• MDL Number: MFCD09863730
• PubChem SID: 180666197
• PubChem CID: 15564321

CALCULATED PROPERTIES

• Acid pKa: 14.868052
• 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: 19.93887 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%