1-Isothiocyanato-2-Methylpropane

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Properties Simple | Detailed

Formula C5H9NS
IUPAC Name 1-isothiocyanato-2-methyl-propane
Molecular Mass 115.197 g·mol−1
Heat of Formation 52.1 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 157.82 Å 3
Surface Area 163.46 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methylpropyl isothiocyanate
  • bb_sc-1844
  • i-butyl isothiocyanate
  • isobutyl isothiocyanate
  • isothiocyanic acid, isobutyl ester
  • propane, 1-isothiocyanato-2-methyl-
  • propane, 1-isothiocyanato-2-methyl- (9ci)
CAS Number(s)
  • 591-82-2
InChIKey NSDDRJXKROCWRZ-UHFFFAOYSA-N
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DOI
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Elements H C S N