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Substance Name: 2-Butyl isothiocyanate
RN: 4426-79-3
UNII: 126JI237AW
InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N

Molecular Formula

  • C5-H9-N-S

Molecular Weight

  • 115.199
 
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Names and Synonyms

Name of Substance

  • 2-Butyl isothiocyanate

Synonyms

  • EINECS 224-609-8
  • UNII-126JI237AW

Systematic Name

  • sec-Butyl isothiocyanate

Registry Numbers

CAS Registry Number

  • 4426-79-3

FDA UNII

  • 126JI237AW

System Generated Number

  • 0004426793

Structure Descriptors

InChI

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

InChIKey

TUFJIDJGIQOYFY-UHFFFAOYSA-N

Smiles

CCC(C)N=C=S

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.81 (none)   EXP
Water Solubility 416 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.