2-(4-methylphenyl)-2-oxoethyl acetate

• ChemBase ID: 42795
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1ccc(cc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H12O3/c1-8-3-5-10(6-4-8)11(13)7-14-9(2)12/h3-6H,7H2,1-2H3
• InChIKey: GMGKFZCRKFZPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-methylphenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-Methylphenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 65143-37-5
• MDL Number: MFCD00458047
• PubChem SID: 162047558
• PubChem CID: 5151332

CALCULATED PROPERTIES

• Acid pKa: 13.866047
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.668192
• LogD (pH = 7.4): 1.6681919
• Log P: 1.668192
• Molar Refractivity: 52.3557 cm^3
• Polarizability: 20.278835 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%