(2,4,6-trimethoxyphenyl)methanol

• ChemBase ID: 52560
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C(c1c(cc(cc1OC)OC)OC)O
• Canonical SMILES: COc1cc(OC)cc(c1CO)OC
• InChI: InChI=1S/C10H14O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5,11H,6H2,1-3H3
• InChIKey: CFXXBVNHYJQNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethoxyphenyl)methanol
• IUPAC Traditional name: (2,4,6-trimethoxyphenyl)methanol
• Synonyms: 2,4,6-Trimethoxybenzyl alcohol; 2,4,6-Trimethoxybenzyl alcohol; (2,4,6-trimethoxyphenyl)methanol; 2,4,6-三甲氧基苯乙醇

Database IDs

• CAS Number: 61040-78-6; 3840-31-1
• MDL Number: MFCD00060356
• PubChem SID: 162057323
• PubChem CID: 602515

CALCULATED PROPERTIES

• Acid pKa: 14.398144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73288226
• LogD (pH = 7.4): 0.7328822
• Log P: 0.73288226
• Molar Refractivity: 52.2635 cm^3
• Polarizability: 20.362247 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C; 60°C
• Hydrophobicity(logP): 1.04

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%