Allyl isothiocyanate

Allyl isothiocyanate (AITC) is a naturally occurring unsaturated isothiocyanate. The colorless oil is responsible for the pungent taste of Cruciferous vegetables such as mustard, radish, horseradish, and wasabi. This pungency and the lachrymatory effect of AITC are mediated through the TRPA1 and TRPV1 ion channels. It is slightly soluble in water, but more soluble in most organic solvents.

Allyl isothiocyanate
Names
Preferred IUPAC name
3-Isothiocyanatoprop-1-ene
Other names
Synthetic mustard oil
Identifiers
3D model (JSmol)
ChEBI
ChEMBL
ChemSpider
ECHA InfoCard 100.000.281
EC Number
  • 200-309-2
KEGG
RTECS number
  • NX8225000
UNII
UN number 1545
  • InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 Y
    Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Y
  • InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
    Key: ZOJBYZNEUISWFT-UHFFFAOYAS
  • C=CCN=C=S
Properties
C4H5NS
Molar mass 99.15 g·mol−1
Density 1.013–1.020 g/cm3
Melting point −102 °C (−152 °F; 171 K)
Boiling point 148 to 154 °C (298 to 309 °F; 421 to 427 K)
Hazards
GHS labelling:
Danger
H226, H301, H310, H315, H319, H330, H335, H410
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P273, P280, P284, P301+P310, P302+P350, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P391, P403+P233, P403+P235, P405, P501
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
N verify (what is YN ?)
Infobox references
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