2-(3,4-dimethylphenyl)-2-oxoethyl acetate

• ChemBase ID: 36996
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(ccc(c1)C(=O)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14O3/c1-8-4-5-11(6-9(8)2)12(14)7-15-10(3)13/h4-6H,7H2,1-3H3
• InChIKey: BCTORPVQMFXLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-2-oxoethyl acetate
• Synonyms: 2-(3,4-Dimethylphenyl)-2-oxoethyl acetate

Database IDs

• MDL Number: MFCD12028064
• PubChem SID: 161000303
• PubChem CID: 21403508

CALCULATED PROPERTIES

• Acid pKa: 13.889313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1816134
• LogD (pH = 7.4): 2.1816134
• Log P: 2.1816134
• Molar Refractivity: 57.3969 cm^3
• Polarizability: 22.040745 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false