Demeton-S-methyl

Formula: C₆H₁₅O₃PS₂
Molecular weight: 230.285
IUPAC Standard InChI: InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
IUPAC Standard InChIKey: WEBQKRLKWNIYKK-UHFFFAOYSA-N
CAS Registry Number: 919-86-8
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: Phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester; Demeton-S-methyl sulfide; meta-Isosystox; Metaisoseptox; Metasystox I; Metasystox J; Metasystox 55; Methyl demeton thioester; Methyl isosystox; Methylthionodemeton; O,O-Dimethyl S-2-(ethylthio)ethyl phosphorothioate; S-[2-(Ethylthio)ethyl] O,O-dimethyl phophorothioate; S-[2-(Ethylthio)ethyl] O,O-dimethyl thiophosphate; Demetone-S-methyl; S-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorothioate; BAY 18436; Bayer 25/154; Demeton-S-metile; O,O-Dimethyl-S-(2-aethylthio-aethyl)-monothiophosphat; O,O-Dimethyl S-(2-eththioethyl)phosphorothioate; Dimethyl S-(2-eththioethyl)thiophosphate; O,O-Dimethyl S-ethylmercaptoethyl thiophosphate; O,O-Dimethyl 2-ethylmercaptoethyl thiophosphate, thiolo isomer; O,O-Dimethyl-S-(2-ethylthio-ethyl)-monothiofosfaat; O,O-Dimethyl-S-(3-thia-pentyl)-monothiophosphat; O,O-Dimetil-S-(2-etiltio-etil)-monotiofosfato; Duratox; Ethanethiol, 2-(ethylthio)-, S-ester with O,O-dimethyl phosphorothioate; S-(2-(Ethylthio)ethyl) dimethyl phosphorothiolate; Methyl-mercaptofos teolery; Phosphorothioic acid, O,O-dimethyl S-(2-(ethylthio)ethyl) ester; Thiophosphate de O,O-dimethyle et de S-2-ethylthio-ethyle; Demetox; Methylmercaptofostiol; Mifatox; Persyst; Power DSM; Thiometon oxon
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Other data available:
- Phase change data
- 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
Capillary	OV-1	160.	1579.	Erdmann, Rochholz, et al., 1992
Capillary	OV-1	190.	1596.	Erdmann, Rochholz, et al., 1992

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

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	1628.	Ramsey, Lee, et al., 1980	He, Chromosorb G HP (80-100 mesh); Column length: 1.5 m; Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	SLB-5MS	1614.	Mondello, Casilli, et al., 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 70. C; T_end: 300. C
Capillary	SLB-5MS	1620.	Mondello, Casilli, et al., 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 70. C; T_end: 300. 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	CP Sil 5 CB	1628.	Aderjan and Bogusz, 1988	10. m/0.53 mm/5.0 μm, He; Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	1627.	Department of Food Safety and Welfare, 2006	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Other	Methyl Silicone	1628.	Ardrey and Moffat, 1981	Program: not specified

References

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Erdmann, Rochholz, et al., 1992
Erdmann, F.; Rochholz, G.; Schütz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 1992, 106, 3-6, 219-226, https://doi.org/10.1007/BF01242093 . [all data]

Ramsey, Lee, et al., 1980
Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 1980, 184, 2, 185-206, https://doi.org/10.1016/S0021-9673(00)85641-1 . [all data]

Mondello, Casilli, et al., 2007
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 2007, 389, 6, 1755-1763, https://doi.org/10.1007/s00216-007-1412-y . [all data]

Aderjan and Bogusz, 1988
Aderjan, R.; Bogusz, M., Nitroalkanes as a multidetector retention index scale for drug identification in gas chromatography, J. Chromatogr., 1988, 454, 345-351, https://doi.org/10.1016/S0021-9673(00)88629-X . [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]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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