1-(3-tert-butylphenyl)ethan-1-one

• ChemBase ID: 294920
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: CC(=O)c1cccc(C(C)(C)C)c1
• Canonical SMILES: CC(=O)c1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C12H16O/c1-9(13)10-6-5-7-11(8-10)12(2,3)4/h5-8H,1-4H3
• InChIKey: TVEGMYYTIFLVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-tert-butylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-tert-butylphenyl)ethanone
• Synonyms: 1-(3-(tert-Butyl)phenyl)ethanone; 1-(3-tert-Butyl-phenyl)-ethanone

Database IDs

• CAS Number: 6136-71-6
• MDL Number: MFCD11113485
• PubChem SID: 180680451
• PubChem CID: 13657978

CALCULATED PROPERTIES

• Acid pKa: 16.10569
• 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: 21.375402 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%