Simetryn

• Formula: C₈H₁₅N₅S
• Molecular weight: 213.303
• IUPAC Standard InChI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) Copy

  
• IUPAC Standard InChIKey: MGLWZSOBALDPEK-UHFFFAOYSA-N Copy
• CAS Registry Number: 1014-70-6
• 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: 1,3,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)-; s-Triazine, 2,4-bis(ethylamino)-6-(methylthio)-; G 32911; Simetryne; Cymetrin; Gy-Bon; Symetryne; 2-(Methylmercapto)-4,6-bis(ethylamino)-s-triazine; 2-(Methylthio)-4,6-bis(ethylamino)-s-triazine; 2,4-Bis(ethylamino)-6-(methylmercapto)-s-triazine; 2,4-Bis(ethylamino)-6-(methylthio)-s-triazine; 4,6-Bis(ethylamino)-2-(methylthio)-1,3,5-triazine; N,N'-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-Methylthio-4,6-bis(monoethylamino)-2-triazine; 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine; 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine; NSC 163051; 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine (simetryn)
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Options:
  • Switch to calorie-based units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Phase change data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Enthalpy of sublimation

Enthalpy of fusion

IR Spectrum

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

Mass spectrum (electron ionization)

Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, 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

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

Additional Data

Gas Chromatography

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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

Kovats' RI, non-polar column, isothermal

View large format table.

Kovats' RI, non-polar column, custom temperature program

View large format table.

Kovats' RI, polar column, isothermal

View large format table.

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

View large format table.

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

View large format table.

Normal alkane RI, polar column, custom temperature program

View large format table.

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Vecchio and Brunetti, 2007
Vecchio, Stefano; Brunetti, Bruno, Vapor Pressures and Standard Molar Sublimation Enthalpies of Three 6-Methylthio-2,4-di(alkylamino)-1,3,5-triazine Derivatives: Simetryn, Ametryn, and Terbutryn, J. Chem. Eng. Data, 2007, 52, 5, 1585-1594, https://doi.org/10.1021/je600580r . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Friedrich and Stammbach, 1964
Friedrich, K.; Stammbach, K., Gas chromatographic determination of small vapour pressures determination of the vapour pressures of some triazine herbicides, Journal of Chromatography A, 1964, 16, 22-28, https://doi.org/10.1016/S0021-9673(01)82436-5 . [all data]

Valko and Lopata, 1982
Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 1982, 252, 77-90, https://doi.org/10.1016/S0021-9673(01)88399-0 . [all data]

Matisová, Krupcík, et al., 1979
Matisová, E.; Krupcík, J.; Líska, O.; Szentiványi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 1979, 169, 261-269, https://doi.org/10.1016/0021-9673(75)85049-7 . [all data]

Tanabe, Mitobe, et al., 2000
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 2000, 83, 1, 61-77. [all data]

Tanabe, Mitobe, et al., 1996
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 1996, 754, 1-2, 159-168, https://doi.org/10.1016/S0021-9673(96)00221-X . [all data]

Leclercq and Pacáková, 1979
Leclercq, P.A.; Pacáková, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 1979, 178, 1, 193-207, https://doi.org/10.1016/S0021-9673(00)89708-3 . [all data]

Pacáková and Nemec, 1978
Pacáková, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 1978, 148, 1, 273-281, https://doi.org/10.1016/S0021-9673(00)99348-8 . [all data]

Yasuhara, Shiraishi, et al., 1997
Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 1997, 774, 1-2, 321-332, https://doi.org/10.1016/S0021-9673(97)00078-2 . [all data]

Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]

Kawara, Asada, et al., 2005
Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 2005, 88, 5, 1440-1451. [all data]

Tameo and Kiyos, 1991
Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 1991, 14, 2, 109-122. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  ΔfusH	Enthalpy of fusion
  ΔsubH	Enthalpy of sublimation
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

• 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.