1,2,4-trimethoxy-5-methylbenzene

• ChemBase ID: 812274
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1OC)C
• InChI: InChI=1S/C10H14O3/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1-4H3
• InChIKey: UUJBBNSZJILFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethoxy-5-methylbenzene
• IUPAC Traditional name: 1,2,4-trimethoxy-5-methylbenzene
• Synonyms: 2,4,5-TRIMETHOXY TOLUENE

Database IDs

• CAS Number: 14894-74-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0136535
• LogD (pH = 7.4): 2.0136535
• Log P: 2.0136535
• Molar Refractivity: 50.4888 cm^3
• Polarizability: 19.648932 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%