1-ethenyl-4-(2-methylpropyl)benzene

• ChemBase ID: 171775
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: c1c(ccc(c1)CC(C)C)C=C
• Canonical SMILES: C=Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C12H16/c1-4-11-5-7-12(8-6-11)9-10(2)3/h4-8,10H,1,9H2,2-3H3
• InChIKey: VTMSSJKVUVVWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-(2-methylpropyl)benzene
• IUPAC Traditional name: 1-ethenyl-4-(2-methylpropyl)benzene
• Synonyms: 1-Ethenyl-4-(2-methylpropyl)benzene; 1-(4'-Isobutylphenyl)ethene; 1-Isobutyl-4-vinylbenzene; 4-Isobutylstyrene; p-Isobutylstyrene

Database IDs

• CAS Number: 63444-56-4
• PubChem SID: 164227685
• PubChem CID: 576146

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3995256
• LogD (pH = 7.4): 4.3995256
• Log P: 4.3995256
• Molar Refractivity: 54.5361 cm^3
• Polarizability: 21.246422 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I787500

p-Isobutylstyrene is a phototransformation product of Ibuprofen (I140000) and Ketoprofen (K200800) in aqueous solutions. p-Isobutylstyrene is also used in the preparation of copolymer series for migration imaging applications.

REFERENCES

• Szabo, R.K. et al.: Chemosphere, 84, 1658 (2011)
• Buckely, D.A. et al.: Br. Polym. J., 11, 206 (2011)