1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 33657
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(cc(c(c(c1)C)OC)C)C(=O)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C
• InChI: InChI=1S/C11H14O2/c1-7-5-10(9(3)12)6-8(2)11(7)13-4/h5-6H,1-4H3
• InChIKey: OZNRJDZKCCJUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxy-3,5-dimethylphenyl)ethanone
• Synonyms: 3',5'-Dimethyl-4'-methoxyacetophenone; 1-(4-Methoxy-3,5-dimethylphenyl)ethanone

Database IDs

• CAS Number: 60609-65-6
• MDL Number: MFCD06201228
• PubChem SID: 160996964
• PubChem CID: 2758572

CALCULATED PROPERTIES

• Acid pKa: 16.33686
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.400065
• LogD (pH = 7.4): 2.400065
• Log P: 2.400065
• Molar Refractivity: 53.0064 cm^3
• Polarizability: 20.108618 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%