1-{4-[2-(4-acetylphenyl)ethyl]phenyl}ethan-1-one

• ChemBase ID: 8087
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: C(=O)(c1ccc(cc1)CCc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)CCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H18O2/c1-13(19)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14(2)20/h5-12H,3-4H2,1-2H3
• InChIKey: ZSLCVLSXAOHWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-acetylphenyl)ethyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(4-acetylphenyl)ethyl]phenyl}ethanone
• Synonyms: 4,4'-Diacetylbibenzyl

Database IDs

• CAS Number: 793-06-6
• MDL Number: MFCD00060627
• PubChem SID: 160971394
• PubChem CID: 13100

CALCULATED PROPERTIES

• Acid pKa: 15.917013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6249034
• LogD (pH = 7.4): 3.6249034
• Log P: 3.6249034
• Molar Refractivity: 81.2018 cm^3
• Polarizability: 30.938234 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%