methyl 4-acetyl-3-methylbenzoate

• ChemBase ID: 815603
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)OC)cc(c(cc1)C(=O)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)C(=O)C
• InChI: InChI=1S/C11H12O3/c1-7-6-9(11(13)14-3)4-5-10(7)8(2)12/h4-6H,1-3H3
• InChIKey: FBQAYGQDIITNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-3-methylbenzoate
• IUPAC Traditional name: methyl 4-acetyl-3-methylbenzoate
• Synonyms: methyl 4-acetyl-3-methylbenzoate

Database IDs

• CAS Number: 57542-73-1

CALCULATED PROPERTIES

• Acid pKa: 15.852699
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0477917
• LogD (pH = 7.4): 2.0477917
• Log P: 2.0477917
• Molar Refractivity: 53.5273 cm^3
• Polarizability: 20.252613 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%