2,3,4-trimethoxy-6-methylphenol

• ChemBase ID: 76912
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: Oc1c(cc(c(c1OC)OC)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1OC)OC)O
• InChI: InChI=1S/C10H14O4/c1-6-5-7(12-2)9(13-3)10(14-4)8(6)11/h5,11H,1-4H3
• InChIKey: UGNJWQMNCJYWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxy-6-methylphenol
• IUPAC Traditional name: 2,3,4-trimethoxy-6-methylphenol
• Synonyms: 2-Hydroxy-3,4,5-trimethoxytoluene; 6-Methyl-2,3,4-trimethoxyphenol

Database IDs

• CAS Number: 39068-88-7
• MDL Number: MFCD07783663
• PubChem SID: 162041811
• PubChem CID: 12571748

CALCULATED PROPERTIES

• Acid pKa: 10.798023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7100859
• LogD (pH = 7.4): 1.7099155
• Log P: 1.7100881
• Molar Refractivity: 52.4697 cm^3
• Polarizability: 20.283497 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant