1-(4-tert-butylphenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 112301
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: CC(C)(C)C(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H22O/c1-14(2,3)12-9-7-11(8-10-12)13(16)15(4,5)6/h7-10H,1-6H3
• InChIKey: ZISXBXYWRHTLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2,2-dimethylpropan-1-one
• Synonyms: P-tert-BUTYL PIVALOPHENONE

Database IDs

• CAS Number: 22583-66-0
• PubChem SID: 162098164
• PubChem CID: 140939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.875486
• LogD (pH = 7.4): 4.875486
• Log P: 4.875486
• Molar Refractivity: 68.8291 cm^3
• Polarizability: 26.914524 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223413

MP Biomedicals Rare Chemical collection