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Substance Name: Butyl isothiocyanate
RN: 592-82-5
UNII: 4Y31800S6C
InChIKey: LIMQQADUEULBSO-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

  • Butyl isothiocyanate

Synonyms

  • 1-Isothiocyanatobutane
  • AI3-18424
  • Butyl isothiocyanate
  • Butyl mustard oil
  • EINECS 209-770-4
  • n-Butyl isothiocyanate
  • NSC 194808
  • UNII-4Y31800S6C

Systematic Names

  • Butane, 1-isothiocyanato-
  • Butyl isothiocyanate
  • Isothiocyanic acid, butyl ester

Registry Numbers

CAS Registry Number

  • 592-82-5

FDA UNII

  • 4Y31800S6C

System Generated Number

  • 0000592825

Structure Descriptors

InChI

1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

Smiles

C(CCC)N=C=S

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 168 deg C   EXP
log P (octanol-water) 2.92 (none)   EXP
Water Solubility 335 mg/L 25 EST
Vapor Pressure 2.550 mm Hg 25 EST
Henry's Law Constant 7.27E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.88E-12 cm3/molecule-sec 25 EST

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