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Isobutylbenzene

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Isobutylbenzene Basic information
Isobutylbenzene Chemical Properties
  • Melting point:-51 °C (lit.)
  • Boiling point:170 °C/736 mmHg (lit.)
  • Density 0.853 g/mL at 25 °C (lit.)
  • vapor pressure 4.2 mm Hg ( 37.7 °C)
  • refractive index n20/D 1.486(lit.)
  • Flash point:131 °F
  • storage temp. Flammables area
  • solubility 0.01g/l
  • form neat
  • pka>14 (Schwarzenbach et al., 1993)
  • explosive limit0.8-6%(V)
  • Water Solubility INSOLUBLE
  • Merck 14,5134
  • BRN 1852218
  • Henry's Law Constant(x 10-2 atm?m3/mol): 1.09 at 25 °C (Hine and Mookerjee, 1975)
  • InChIKeyKXUHSQYYJYAXGZ-UHFFFAOYSA-N
  • CAS DataBase Reference538-93-2(CAS DataBase Reference)
  • NIST Chemistry ReferenceBenzene, (2-methylpropyl)-(538-93-2)
  • EPA Substance Registry SystemIsobutylbenzene (538-93-2)
Safety Information
  • Hazard Codes Xi,N
  • Risk Statements 10-36/37/38-50/53
  • Safety Statements 26-36-61-60
  • RIDADR UN 3295 3/PG 3
  • WGK Germany 3
  • RTECS DA3550000
  • Autoignition Temperature802 °F
  • HazardClass 3
  • PackingGroup III
  • HS Code 29029000
MSDS
Isobutylbenzene Usage And Synthesis
  • Chemical PropertiesCLEAR COLOURLESS LIQUID
  • Physical propertiesClear, colorless, liquid with an odor resembling butylbenzene, tert-butylbenzene, ethylbenzene, or toluene. An odor threshold concentration of 80 μg/kg was reported (quoted, Verschueren, 1983)
  • UsesIntermediate for perfumery and analgesic anti-inflammatory (Ibuprofen).
  • Synthesis Reference(s)Journal of the American Chemical Society, 73, p. 4343, 1951 DOI: 10.1021/ja01153a092
    Synthetic Communications, 26, p. 763, 1996 DOI: 10.1080/00397919608086751
    Tetrahedron Letters, 27, p. 6369, 1986 DOI: 10.1016/S0040-4039(00)87811-9
  • HazardModerate fire risk. Toxic in high concentration, a skin and eye irritant.
  • Environmental FateBiological. Oxidation of isobutylbenzene by Pseudomonas desmolytica S44B1 and Pseudomonas convexa S107B1 yielded 3-isobutylcatechol and (+)-2-hydroxy-8-methyl-6-oxononanoic acid (Jigami et al., 1975).
    Chemical/Physical. Complete combustion in air yields carbon dioxide and water vapor. Isobutylbenzene will not hydrolyze because it has no hydrolyzable functional group.
Isobutylbenzene Preparation Products And Raw materials
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