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
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Other names: Propane, 2-isothiocyanato-
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
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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

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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

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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

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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

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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

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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

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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