Butabarbital

Formula: C₁₀H₁₆N₂O₃
Molecular weight: 212.2456
IUPAC Standard InChI: InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
IUPAC Standard InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
CAS Registry Number: 125-40-6
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: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-; Barbituric acid, 5-sec-butyl-5-ethyl-; Butabarb; Butabarbitone; Butatab; Butatal; Buticaps; Butrate; Medarsed; Nilox; Secbubarbital; Secbutabarbital; Secbutobarbitone; Unicelles; 5-sec-Butyl-5-Ethylbarbituric acid; Butisol; 5-sec-Butyl-5-ethylmalonyl urea; 5-Ethyl-5-(1-methylpropyl)barbituric acid; 5-Ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; NSC 27517; component of Pyridium plus; 5-Sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; Pyridium plus; Secbutobarbital
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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

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-5	220.	1679.	Phillips, Logan, et al., 1990	15. m/0.25 mm/0.2 μm, He
Packed	SE-30	200.	1650.	Stead, Gill, et al., 1982
Packed	OV-1	200.	1660.	Berninger and Möller, 1977

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	1655.	Maurer, 1990	N2, 100. C @ 3. min, 30. K/min, 310. C @ 5. min
Packed	SE-30	1655.	Maurer, 1990	N2, 100. C @ 3. min, 30. K/min, 310. C @ 5. min
Capillary	SE-30	1637.	Schepers, Wijsbeek, et al., 1982	25. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1701.1	Tretyakov, 2014	30. m/0.25 mm/0.25 μm, He; T_start: 60. C; T_end: 270. C
Capillary	SPB-1	1669.	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	DB-1	1634.	Perrigo, Peel, et al., 1985	15. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; T_start: 120. C
Capillary	Methyl Silicone	1630.0	Newton and Foery, 1984	12. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min
Capillary	5 % Phenyl methyl siloxane	1680.0	Newton and Foery, 1984	12. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min
Capillary	DB-1	1634.	Perrigo, Ballantyne, et al., 1984	15. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; T_start: 120. C
Packed	SE-30	1660.	Perrigo and Peel, 1981	N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m

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

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1703.4	Tret'yakov, 2008	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BP-1	1635.	MHA, 9999	T_start: 100. C; T_end: 300. C
Capillary	DB-1	1624.	Anderson and Fuller, 1987	10. m/0.53 mm/2.65 μm, He, 5. K/min; T_start: 130. C; T_end: 230. C
Capillary	DB-1	1640.	Sharp, 1987	15. m/0.25 mm/0.25 μm, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min
Packed	SE-30	1660.	Peel and Perrigo, 1976	Nitrogen, Chromosorb W AW DMS (80-100 mesh), 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m
Packed	SE-30	1660.	Peel and Perrigo, 1975	N2, Chromosorb W AW DMS, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m

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

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Column type	Active phase	I	Reference	Comment
Other	Methyl Silicone	1662.	Ardrey and Moffat, 1981	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

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]

Stead, Gill, et al., 1982
Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 1982, 234, 2, 277-283, https://doi.org/10.1016/S0021-9673(00)81866-X . [all data]

Berninger and Möller, 1977
Berninger, H.; Möller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 1977, 37, 4, 295-305, https://doi.org/10.1007/BF00330821 . [all data]

Maurer, 1990
Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 1990, 530, 307-326, https://doi.org/10.1016/S0378-4347(00)82334-8 . [all data]

Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 1982, 27, 1, 49-60. [all data]

Tretyakov, 2014
Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6 . [all data]

Newton and Foery, 1984
Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 1984, 8, 3, 129-134, https://doi.org/10.1093/jat/8.3.129 . [all data]

Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360 . [all data]

Perrigo and Peel, 1981
Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 1981, 19, 5, 219-226, https://doi.org/10.1093/chromsci/19.5.219 . [all data]

Tret'yakov, 2008
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

Anderson and Fuller, 1987
Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 1987, 11, 5, 198-204, https://doi.org/10.1093/jat/11.5.198 . [all data]

Sharp, 1987
Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 1987, 11, 1, 8-11, https://doi.org/10.1093/jat/11.1.8 . [all data]

Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 1976, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [all data]

Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 1975, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [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

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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