methyl 5-methoxy-2-methylbenzoate

• ChemBase ID: 798071
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(C(=O)OC)c(ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)C
• InChI: InChI=1S/C10H12O3/c1-7-4-5-8(12-2)6-9(7)10(11)13-3/h4-6H,1-3H3
• InChIKey: SEVHDRXGLLXUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-2-methylbenzoate
• IUPAC Traditional name: methyl 5-methoxy-2-methylbenzoate
• Synonyms: 5-Methoxy-2-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 73502-03-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3324728
• LogD (pH = 7.4): 2.3324728
• Log P: 2.3324728
• Molar Refractivity: 49.5877 cm^3
• Polarizability: 19.035246 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%