(2,3,5,6-tetramethylphenyl)methanol

• ChemBase ID: 301908
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1cc(c(c(c1C)CO)C)C
• Canonical SMILES: OCc1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C11H16O/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5,12H,6H2,1-4H3
• InChIKey: QVMOEEBACLJUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetramethylphenyl)methanol
• IUPAC Traditional name: (2,3,5,6-tetramethylphenyl)methanol
• Synonyms: 2,3,5,6-Tetramethylbenzyl alcohol; 2,3,5,6-四甲基苯甲醇

Database IDs

• CAS Number: 78985-13-4
• MDL Number: MFCD00051485
• Beilstein Number: 4968835

CALCULATED PROPERTIES

• Acid pKa: 15.112477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2595816
• LogD (pH = 7.4): 3.2595816
• Log P: 3.2595816
• Molar Refractivity: 53.0387 cm^3
• Polarizability: 19.85838 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%