[2-(hydroxymethyl)-4,5-dimethylphenyl]methanol

• ChemBase ID: 295964
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: Cc1cc(c(cc1C)CO)CO
• Canonical SMILES: OCc1cc(C)c(cc1CO)C
• InChI: InChI=1S/C10H14O2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3
• InChIKey: VSODREOTHFONSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)-4,5-dimethylphenyl]methanol
• IUPAC Traditional name: [2-(hydroxymethyl)-4,5-dimethylphenyl]methanol
• Synonyms: 4,5-Dimethylbenzene-1,2-dimethanol; 4,5-二甲基苯-1,2-二甲醇

Database IDs

• CAS Number: 60070-05-5
• MDL Number: MFCD00597998
• PubChem SID: 180681495
• PubChem CID: 7020684

CALCULATED PROPERTIES

• Acid pKa: 14.696584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.465389
• LogD (pH = 7.4): 1.465389
• Log P: 1.465389
• Molar Refractivity: 49.7722 cm^3
• Polarizability: 18.764475 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%