1-(pentamethylphenyl)-2-phenylethan-1-one

• ChemBase ID: 80893
• Molecular Formular: C19H22O
• Molecular Mass: 266.37738
• Monoisotopic Mass: 266.16706532
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H22O/c1-12-13(2)15(4)19(16(5)14(12)3)18(20)11-17-9-7-6-8-10-17/h6-10H,11H2,1-5H3
• InChIKey: CFSAHKOFVAHZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(pentamethylphenyl)-2-phenylethanone
• Synonyms: 2',3',4',5',6'-Pentamethyl-2-phenylacetophenone; 1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethan-1-one

Database IDs

• CAS Number: 147834-57-9
• MDL Number: MFCD00052403
• PubChem SID: 162068012
• PubChem CID: 2776715

CALCULATED PROPERTIES

• Acid pKa: 17.026178
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.93234
• LogD (pH = 7.4): 5.93234
• Log P: 5.93234
• Molar Refractivity: 86.3887 cm^3
• Polarizability: 32.537357 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%