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
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• 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, 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, 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, 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]

Guillard, le Quere, et al., 1997
Guillard, A.-S.; le Quere, J.-L.; Vendeuvre, J.-L., Emerging research approaches benefit to the study of cooked cured ham flavour, Food Chem., 1997, 59, 4, 567-572, https://doi.org/10.1016/S0308-8146(97)00001-0 . [all data]

Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, 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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