(2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

• ChemBase ID: 58385
• Molecular Formular: C18H18O
• Molecular Mass: 250.33492
• Monoisotopic Mass: 250.1357652
• SMILES: c1c(cc(c(c1C)/C=C/C(=O)c1ccccc1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C18H18O/c1-13-11-14(2)17(15(3)12-13)9-10-18(19)16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+
• InChIKey: KPFVYLKSZJDQAE-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
• Synonyms: (2E)-3-Mesityl-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00429722
• PubChem SID: 162063148
• PubChem CID: 5716957

CALCULATED PROPERTIES

• Acid pKa: 17.190165
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4305897
• LogD (pH = 7.4): 5.4305897
• Log P: 5.4305897
• Molar Refractivity: 82.0006 cm^3
• Polarizability: 30.697922 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false