1-phenyl-4-(trimethylsilyl)but-3-yn-2-one

• ChemBase ID: 242408
• Molecular Formular: C13H16OSi
• Molecular Mass: 216.35104
• Monoisotopic Mass: 216.09704166
• SMILES: C(#C[Si](C)(C)C)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H16OSi/c1-15(2,3)10-9-13(14)11-12-7-5-4-6-8-12/h4-8H,11H2,1-3H3
• InChIKey: LTMMBZAAXWLFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-one
• IUPAC Traditional name: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-one
• Synonyms: 1-phenyl-4-(trimethylsilyl)but-3-yn-2-one

Database IDs

• MDL Number: MFCD09031638
• PubChem SID: 164298318
• PubChem CID: 10867701

CALCULATED PROPERTIES

• Acid pKa: 15.780094
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4524
• LogD (pH = 7.4): 4.4524
• Log P: 4.4524
• Molar Refractivity: 59.1213 cm^3
• Polarizability: 25.1361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%