Allyl Isothiocyanate

• Formula: C₄H₅NS
• Molecular weight: 99.154
• IUPAC Standard InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 Copy

  
• IUPAC Standard InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N Copy
• CAS Registry Number: 57-06-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: 1-Propene, 3-isothiocyanato-; Isothiocyanic acid, allyl ester; Allyl isosulfocyanate; Allyl mustard oil; Allylsenevol; Allylsenfoel; Allylsevenolum; AITC; Mustard oil; Oleum sinapis; Redskin; Senfoel; Volatile mustard oil; Volatile oil of mustard; 2-Propenyl isothiocyanate; 3-iso-Thiocyanatoprop-1-ene; Isothiocyanate d'allyle; NCI-C50464; Oil of mustard; Oil of mustard, artificial; Oleum sinapis volatile; Propene, 3-isothiocyanato-; Synthetic mustard oil; 3-Isothiocyanato-1-propene; Allyl thioisocyanate; Allyspol; Allyspol 75EC; Carbospol; NSC 5572
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• Information on this page:
  • Van Den Dool and Kratz RI, non-polar column, temperature ramp
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p . [all data]

Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039 . [all data]

Afsharypuor and Suleimany, 2002
Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 2002, 14, 1, 18-19, https://doi.org/10.1080/10412905.2002.9699748 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References

• Symbols used in this document:
  

  Tend	Final temperature
  Tstart	Initial temperature

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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