methyl 3-methoxy-5-methylbenzoate

• ChemBase ID: 289540
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(OC)c1cc(C)cc(OC)c1
• Canonical SMILES: COc1cc(C)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H12O3/c1-7-4-8(10(11)13-3)6-9(5-7)12-2/h4-6H,1-3H3
• InChIKey: QPZNMWJDXUEMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-5-methylbenzoate
• IUPAC Traditional name: methyl 3-methoxy-5-methylbenzoate
• Synonyms: Methyl 3-methoxy-5-methylbenzoate

Database IDs

• CAS Number: 108593-44-8
• PubChem SID: 180675071
• PubChem CID: 13834966

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: 19.03483 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%