1-(4-tert-butylphenyl)propan-1-one

• ChemBase ID: 79597
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: AQNYEAINONORRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)propan-1-one
• Synonyms: 1-(4-tert-Butylphenyl)propan-1-one; 4'-(tert-Butyl)propiophenone

Database IDs

• CAS Number: 71209-71-7
• MDL Number: MFCD00100434
• PubChem SID: 162044360
• PubChem CID: 595281

CALCULATED PROPERTIES

• Acid pKa: 16.790962
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7764854
• LogD (pH = 7.4): 3.7764854
• Log P: 3.7764854
• Molar Refractivity: 59.7536 cm^3
• Polarizability: 23.22168 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant