Isopropyl isothiocyanate

Formula: C₄H₇NS
Molecular weight: 101.170
IUPAC Standard InChI: InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
IUPAC Standard InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N
CAS Registry Number: 2253-73-8
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: Propane, 2-isothiocyanato-
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
Options:
- Switch to SI units

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	UCW-98	120.	817.9	Rajniaková and Floch, 1993	N2, Chromosorb WAW DNCS; Column length: 1.8 m

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	837.	Afsharypuor, Jeiran, et al., 1998	25. m/0.25 mm/0.25 μm, He; Program: 60C => 3C/min => 106C => 6C/min => 280C

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1177.	Cha, Kim, et al., 1998	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	BP-1	835.	Dehshahri, Afsharypuor, et al., 2012	30. m/0.25 mm/0.25 μm, Nitrogen, 4. K/min; T_start: 60. C; T_end: 275. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	837.	Afsharypuor and Arefian, 1999	25. m/0.25 mm/0.25 μm, Helium; Program: 60 0C 3 0C/min -> 106 0C 6 0C/min -> 280 0C

References

Go To: Top, Gas Chromatography, Notes

Rajniaková and Floch, 1993
Rajniaková, O.; Floch, L., Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy, Chem. Pap., 1993, 47, 2, 106-108. [all data]

Afsharypuor, Jeiran, et al., 1998
Afsharypuor, S.; Jeiran, K.; Jazy, A.A., First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran, Pharm. Acta Helv., 1998, 72, 5, 307-309, https://doi.org/10.1016/S0031-6865(97)00023-X . [all data]

Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991 . [all data]

Dehshahri, Afsharypuor, et al., 2012
Dehshahri, S.; Afsharypuor, S.; Asghari, G.; Mohagheghzadeh, A., Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori, Res. Pharmaceutical Sci., 2012, 7, 1, 51-56. [all data]

Afsharypuor and Arefian, 1999
Afsharypuor, S.; Arefian, J., Stachidryne and volatile isothiocyanates from the unripe fruit of Capparis spinosa L., DARU, 1999, 7, 2, 11-13. [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.