1-(2,3-dimethylphenyl)ethan-1-one

• ChemBase ID: 180048
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)(C)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C10H12O/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6H,1-3H3
• InChIKey: YXJIYJZHAPHBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)ethanone
• Synonyms: 2',3'-Dimethylacetophenone; 1-(2,3-dimethylphenyl)ethan-1-one

Database IDs

• CAS Number: 2142-71-4
• MDL Number: MFCD03844735
• PubChem SID: 164235958
• PubChem CID: 16505

CALCULATED PROPERTIES

• Acid pKa: 16.226807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5577362
• LogD (pH = 7.4): 2.5577362
• Log P: 2.5577362
• Molar Refractivity: 46.5432 cm^3
• Polarizability: 17.606134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%