1,3,5-trimethoxy-2-methylbenzene

• ChemBase ID: 301901
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: Cc1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)C
• InChI: InChI=1S/C10H14O3/c1-7-9(12-3)5-8(11-2)6-10(7)13-4/h5-6H,1-4H3
• InChIKey: TZPKFPYZCMHDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethoxy-2-methylbenzene
• IUPAC Traditional name: 1,3,5-trimethoxy-2-methylbenzene
• Synonyms: 2,4,6-Trimethoxytoluene; 2,4,6-三甲氧基甲苯

Database IDs

• CAS Number: 14107-97-2
• EC Number: 237-962-8
• MDL Number: MFCD00008375
• Beilstein Number: 2048952

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: 19.649097 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28°C
• Boiling Point: 100-105°C/1mm
• Refractive Index: 1.5310

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%