1-(3,4-dimethylphenyl)propan-1-one

• ChemBase ID: 27478
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1(cc(c(cc1)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
• InChIKey: CBALKMGGDUMBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)propan-1-one
• Synonyms: 1-(3,4-Dimethylphenyl)propan-1-one

Database IDs

• CAS Number: 17283-12-4
• MDL Number: MFCD01993686
• PubChem SID: 160990785
• PubChem CID: 3853521

CALCULATED PROPERTIES

• Acid pKa: 16.85096
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.258272
• LogD (pH = 7.4): 3.258272
• Log P: 3.258272
• Molar Refractivity: 51.1701 cm^3
• Polarizability: 19.451227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false