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

• ChemBase ID: 180231
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1c(cc(cc1C)C(=O)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)C
• InChI: InChI=1S/C10H12O/c1-7-4-8(2)6-10(5-7)9(3)11/h4-6H,1-3H3
• InChIKey: BKIHFZLJJUNKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)ethanone
• Synonyms: 3,5-dimethylacetophenone; 1-(3,5-dimethylphenyl)ethan-1-one; 1-(3,5-Dimethylphenyl)ethanone; 3',5'-Dimethylacetophenone; 3',5'-二甲基苯乙酮

Database IDs

• CAS Number: 5379-16-8
• MDL Number: MFCD01075693
• Beilstein Number: 2240987
• PubChem SID: 164236141
• PubChem CID: 14921

CALCULATED PROPERTIES

• Acid pKa: 16.150936
• 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: 17.605478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 20°C
• Boiling Point: 238°C
• Flash Point: 93°C(199°F)
• Density: 0.988
• Refractive Index: 1.5280
• Hydrophobicity(logP): 2.579

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227

Product Information

• Purity: 95%; 97%