Berteroin

Formula: C₇H₁₃NS₂
Molecular weight: 175.315
IUPAC Standard InChI: InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
IUPAC Standard InChIKey: HBVIMVJTUQNSEP-UHFFFAOYSA-N
CAS Registry Number: 4430-42-6
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: Pentane, 1-isothiocyanato-5-(methylthio)-; (5-Isothiocyanatopentyl)(methyl)sulfane; Isothiocyanic acid, 5-(methylthio)pentyl ester; 5-(Methylthio)pentyl isothiocyanate; 5-(Methylthio)pentyl isothiocyante
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Options:
- Switch to calorie-based units

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	1554.	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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1552.8	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)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1503.	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	1535.	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	RSL-200	1524.	Jirovetz, Smith, et al., 2002	30. m/0.25 mm/0.25 μm, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	TC-WAX FFS	2242.	Miyazawa, Maehara, et al., 2002	He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 240. C

References

Go To: Top, Gas Chromatography, Notes

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]

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]

Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n . [all data]

Miyazawa, Maehara, et al., 2002
Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 2002, 17, 3, 187-190, https://doi.org/10.1002/ffj.1079 . [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.