1-(2-tert-butylphenyl)ethan-1-one

• ChemBase ID: 242911
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(c(C(=O)C)cccc1)C(C)(C)C
• Canonical SMILES: CC(=O)c1ccccc1C(C)(C)C
• InChI: InChI=1S/C12H16O/c1-9(13)10-7-5-6-8-11(10)12(2,3)4/h5-8H,1-4H3
• InChIKey: MKDNDFZMUIMPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-tert-butylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-tert-butylphenyl)ethanone
• Synonyms: 1-(2-tert-butylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD19369793
• PubChem SID: 164298821
• PubChem CID: 20585679

CALCULATED PROPERTIES

• Acid pKa: 16.13218
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0759497
• LogD (pH = 7.4): 3.0759497
• Log P: 3.0759497
• Molar Refractivity: 55.1267 cm^3
• Polarizability: 21.376316 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.407

Product Information

• Purity: 95%