methyl 2-(3-methylphenyl)acetate

• ChemBase ID: 287333
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(OC)Cc1cccc(C)c1
• Canonical SMILES: COC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C10H12O2/c1-8-4-3-5-9(6-8)7-10(11)12-2/h3-6H,7H2,1-2H3
• InChIKey: AWTKFTNNPQGGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-methylphenyl)acetate
• Synonyms: Methyl 2-(m-tolyl)acetate

Database IDs

• CAS Number: 53088-69-0
• MDL Number: MFCD00968468
• PubChem SID: 180672864
• PubChem CID: 5135288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2703094
• LogD (pH = 7.4): 2.2703094
• Log P: 2.2703094
• Molar Refractivity: 47.1759 cm^3
• Polarizability: 18.377134 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%