1-(4-ethylphenyl)propan-2-one

• ChemBase ID: 295520
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CCc1ccc(cc1)CC(=O)C
• Canonical SMILES: CCc1ccc(cc1)CC(=O)C
• InChI: InChI=1S/C11H14O/c1-3-10-4-6-11(7-5-10)8-9(2)12/h4-7H,3,8H2,1-2H3
• InChIKey: DNAGWILBAXAZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)propan-2-one
• IUPAC Traditional name: 1-(4-ethylphenyl)propan-2-one
• Synonyms: 1-(4-Ethylphenyl)-2-propanone; 4-Ethylphenylacetone; 4-乙基苯丙酮

Database IDs

• CAS Number: 75251-24-0
• MDL Number: MFCD00210429
• PubChem SID: 180681051
• PubChem CID: 7019273

CALCULATED PROPERTIES

• Acid pKa: 16.050795
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8986096
• LogD (pH = 7.4): 2.8986096
• Log P: 2.8986096
• Molar Refractivity: 50.5589 cm^3
• Polarizability: 19.550003 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5120

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%