1-Isocyanato-3-Methylbutane

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Properties Simple | Detailed

Formula C6H13NO
IUPAC Name isopentyl(oxomethyl)azanide
Molecular Mass 115.174 g·mol−1
Heat of Formation -197.1 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 160.86 Å 3
Surface Area 167.03 Å 2
HOMO Energy -10.28 ± 0.55 eV
LUMO Energy 3.55 ± eV
Point Group Symmetry C1
Synonyms
  • 1-isocyanato-3-methyl-butane
  • butane, 1-isocyanato-3-methyl-
  • isocyanic acid, isopentyl ester
CAS Number(s)
  • 1611-65-0
InChIKey UQNAQAROTUILLB-UHFFFAOYSA-N
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