Doxylamine

Formula: C₁₇H₂₂N₂O
Molecular weight: 270.3694
IUPAC Standard InChI: InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
IUPAC Standard InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
CAS Registry Number: 469-21-6
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: Ethanamine, N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]-; Pyridine, 2-[α-[2-(dimethylamino)ethoxy]-α-methylbenzyl]-; 2-(α-(2-(Dimethylamino)ethoxy)-α-methylbenzyl)pyridine; α-Dimethylaminoethoxyphenylmethyl-2-picoline; NCI C60684; Phenyl-2-pyridylmethyl-β-N,N-dimethylaminoethyl ether
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Other data available:
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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	SE-30	220.	1945.	Musumarra, Scarlata, et al., 1987	N2, 1% se-30 on Anachrom ABS(80-100mesh); Column length: 2. m
Capillary	SPB-1	250.	1958.	Lora-Tamayo, Rams, et al., 1986	He; Column length: 25. m; Column diameter: 0.20 mm

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

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	1925.	Christ, Noomano, et al., 1988	30. m/0.75 mm/1.0 μm, He, 10. K/min, 280. C @ 12. min; T_start: 160. C
Capillary	SE-30	1888.	Anderson and Stafford, 1983	15. m/0.25 mm/0.25 μm, He, 5. K/min; T_start: 100. C; T_end: 295. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1890.	Phillips, Logan, et al., 1990	15. m/0.25 mm/0.2 μm, He, 10. K/min; T_start: 185. C; T_end: 270. C
Packed	OV-1	1915.	Marozzi, Gambaro, et al., 1982	Gas Chrom P, 2.5 K/min; Column length: 2. m; T_start: 120. C; T_end: 200. C
Packed	SE-30	1920.	Marozzi, Gambaro, et al., 1982	Gas Chrom P, 2.5 K/min; Column length: 2. m; T_start: 120. C; T_end: 200. C

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	1964.	Grigoriev and Savchuk, 2010	25. m/0.20 mm/0.33 μm; Program: 50 0C (0.5 min) 99 0C/min -> 100 0C (1 min) 15 0C/min -> 280 0C (20 min)
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	1888.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Other	Methyl Silicone	1906.	Ardrey and Moffat, 1981	Program: not specified
Other	Methyl Silicone	1968.	Ardrey and Moffat, 1981	Program: not specified

References

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Musumarra, Scarlata, et al., 1987
Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 1987, 11, 4, 154-163, https://doi.org/10.1093/jat/11.4.154 . [all data]

Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5 . [all data]

Christ, Noomano, et al., 1988
Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 1988, 12, 2, 84-88, https://doi.org/10.1093/jat/12.2.84 . [all data]

Anderson and Stafford, 1983
Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 5, 247-254, https://doi.org/10.1002/jhrc.1240060506 . [all data]

Phillips, Logan, et al., 1990
Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 1990, 13, 11, 754-758, https://doi.org/10.1002/jhrc.1240131106 . [all data]

Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185 . [all data]

Grigoriev and Savchuk, 2010
Grigoriev, A.M.; Savchuk, S.A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 2010, 65, 4, 388-397. [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]

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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