Benzene, (2-isothiocyanatoethyl)-

Formula: C₉H₉NS
Molecular weight: 163.239
IUPAC Standard InChI: InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
IUPAC Standard InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
CAS Registry Number: 2257-09-2
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: Isothiocyanic acid, phenethyl ester; β-Phenethyl isothiocyanate; β-Phenylethyl isothiocyanate; Phenethyl isothiocyanate; Phenethyl mustard oil; Phenylethyl isothiocyanate; Phenylethyl mustard oil; 2-Phenylethyl isothiocyanate; Isothiocyanic acid β-phenylethyl ester; Phenylaethylsenfoel; NSC 87868; (2-Isothiocyanatoethyl)benzene
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1465.	Afsharypuor and Suleimany, 2002	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 60. C; T_end: 275. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1472.1	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2234.	Cha, Kim, et al., 1998	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min
Capillary	DB-Wax	2234.	Cha, Kim, et al., 1998	30. m/0.32 mm/0.25 μm, He, 40. C @ 5. min, 6. K/min, 200. C @ 30. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1425.	Breme, Langle, et al., 2008	50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; T_start: 60. C
Capillary	HP-1	1429.	Breme, Langle, et al., 2008	50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; T_start: 60. C
Capillary	HP-1	1429.	Valette, Fernandez, et al., 2006	50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 40. min; T_start: 60. C
Capillary	DB-5	1454.	Miyazawa, Nishiguchi, et al., 2005	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C
Capillary	CP Sil 5 CB	1430.	Rohloff and Bones, 2005	30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; T_end: 220. C
Capillary	HP-1	1419.	Valette, Fernandez, et al., 2003	50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; T_start: 60. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1427.	Breme, Langle, et al., 2008	50. m/0.20 mm/0.33 μm, Helium; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	2216.	Rohloff and Bones, 2005	30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; T_end: 220. C

References

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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]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912 . [all data]

Valette, Fernandez, et al., 2006
Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 2006, 21, 1, 107-110, https://doi.org/10.1002/ffj.1530 . [all data]

Miyazawa, Nishiguchi, et al., 2005
Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 2005, 20, 2, 158-160, https://doi.org/10.1002/ffj.1335 . [all data]

Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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