(pentamethylphenyl)(phenyl)methanone

• ChemBase ID: 80859
• Molecular Formular: C18H20O
• Molecular Mass: 252.3508
• Monoisotopic Mass: 252.15141526
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C18H20O/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10H,1-5H3
• InChIKey: JFFVBXWGARSRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylphenyl)(phenyl)methanone
• IUPAC Traditional name: (pentamethylphenyl)(phenyl)methanone
• Synonyms: (2,3,4,5,6-pentamethylphenyl)(phenyl)methanone; 2,3,4,5,6-Pentamethylbenzophenone; 2,3,4,5,6-五甲基苯甲酮

Database IDs

• CAS Number: 20386-33-8
• MDL Number: MFCD00051595
• PubChem SID: 162067978
• PubChem CID: 519768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.999706
• LogD (pH = 7.4): 5.999706
• Log P: 5.999706
• Molar Refractivity: 81.8395 cm^3
• Polarizability: 30.860338 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 137-138°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%