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Substance Name: Isobutyl isothiocyanate
RN: 591-82-2
UNII: A498ZC6Z4F
InChIKey: NSDDRJXKROCWRZ-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C5-H9-N-S

Molecular Weight

  • 115.199
 
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Names and Synonyms

Name of Substance

  • Isobutyl isothiocyanate

Synonyms

  • 1-Isothiocyanato-2-methylpropane
  • 2-Methylpropyl isothiocyanate
  • 4-04-00-00653 (Beilstein Handbook Reference)
  • BRN 1740371
  • EINECS 209-733-2
  • i-Butyl isothiocyanate
  • UNII-A498ZC6Z4F

Systematic Names

  • 2-Methylpropyl isothiocyanate
  • Isothiocyanic acid, isobutyl ester
  • Propane, 1-isothiocyanato-2-methyl- (9CI)

Registry Numbers

CAS Registry Number

  • 591-82-2

FDA UNII

  • A498ZC6Z4F

System Generated Number

  • 0000591822

Structure Descriptors

InChI

1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

InChIKey

NSDDRJXKROCWRZ-UHFFFAOYSA-N

Smiles

S=C=NCC(C)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 160 deg C   EXP
log P (octanol-water) 2.82 (none)   EXP
Water Solubility 408 mg/L 25 EST
Vapor Pressure 4.730 mm Hg 25 EST
Henry's Law Constant 7.27E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.87E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.