4-(hydroxymethyl)-2,6-dimethylphenol

• ChemBase ID: 21893
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(c(cc(cc1C)CO)C)O
• Canonical SMILES: OCc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,10-11H,5H2,1-2H3
• InChIKey: ZVXBWEIAIZEPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2,6-dimethylphenol
• Synonyms: 4-(Hydroxymethyl)-2,6-dimethylphenol

Database IDs

• CAS Number: 4397-14-2
• MDL Number: MFCD02912490
• PubChem SID: 160985200
• PubChem CID: 278660

CALCULATED PROPERTIES

• Acid pKa: 10.197222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9291649
• LogD (pH = 7.4): 1.9284849
• Log P: 1.9291735
• Molar Refractivity: 44.9372 cm^3
• Polarizability: 16.915096 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false