Isobutyl Isocyanate

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Properties Simple | Detailed

Formula C5H11NO
IUPAC Name isobutyl(oxomethyl)azanide
Molecular Mass 101.147 g·mol−1
Heat of Formation -176.4 ± 16.7 kJ·mol−1
Dipole Moment 3.57 ± 1.08 D
Volume 139.15 Å 3
Surface Area 146.66 Å 2
HOMO Energy -10.22 ± 0.55 eV
LUMO Energy 3.56 ± eV
Point Group Symmetry C1
Synonyms
  • 1-isocyanato-2-methyl-propane
  • 2-methylpropyl isocyanate
  • 2-methylpropylisocyanate
  • isobutyl isocyanate [un2486] [flammable liquid]
  • isocyanic acid, isobutyl ester
  • propane, 1-isocyanato-2-methyl-
CAS Number(s)
  • 1873-29-6
InChIKey NNZVKALEGZPYKL-UHFFFAOYSA-N
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