[2,4,6-triethyl-3-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 58377
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: c1(c(cc(c(c1CC)CO)CC)CC)CO
• Canonical SMILES: CCc1c(CO)c(CC)cc(c1CO)CC
• InChI: InChI=1S/C14H22O2/c1-4-10-7-11(5-2)14(9-16)12(6-3)13(10)8-15/h7,15-16H,4-6,8-9H2,1-3H3
• InChIKey: HYTYWMOICDSANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-triethyl-3-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [2,4,6-triethyl-3-(hydroxymethyl)phenyl]methanol
• Synonyms: (2,4,6-Triethyl-1,3-phenylene)dimethanol

Database IDs

• MDL Number: MFCD00194526
• PubChem SID: 162063140
• PubChem CID: 778775

CALCULATED PROPERTIES

• Acid pKa: 14.731595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3125165
• LogD (pH = 7.4): 3.3125165
• Log P: 3.3125165
• Molar Refractivity: 68.6164 cm^3
• Polarizability: 26.059263 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false