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

• ChemBase ID: 302067
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1cc(c(c(c1)C)CCO)C
• Canonical SMILES: OCCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H16O/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7,12H,4-5H2,1-3H3
• InChIKey: FQZPTDPHVFTOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2,4,6-trimethylphenyl)ethanol
• Synonyms: 2-Hydroxyethylmesitylene; 2,4,6-Trimethylphenethyl alcohol; 2-Mesitylethanol; 2-异亚丙基丙酮乙醇

Database IDs

• CAS Number: 6950-92-1
• EC Number: 230-123-7
• MDL Number: MFCD00020609
• Beilstein Number: 1938400

CALCULATED PROPERTIES

• Acid pKa: 15.924646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0348215
• LogD (pH = 7.4): 3.0348215
• Log P: 3.0348215
• Molar Refractivity: 52.7525 cm^3
• Polarizability: 19.862432 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%