(2-methylphenyl)methyl acetate

• ChemBase ID: 110521
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(=O)OCc1ccccc1C
• Canonical SMILES: CC(=O)OCc1ccccc1C
• InChI: InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: BKKDUUVBVHYZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)methyl acetate
• IUPAC Traditional name: (2-methylphenyl)methyl acetate
• Synonyms: o-METHYLBENZYL ACETATE

Database IDs

• CAS Number: 17373-93-2
• PubChem SID: 162095899
• PubChem CID: 87085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1604428
• LogD (pH = 7.4): 2.1604428
• Log P: 2.1604428
• Molar Refractivity: 47.0666 cm^3
• Polarizability: 18.374834 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215388

MP Biomedicals Rare Chemical collection