Metharbital
- Formula: C9H14N2O3
- Molecular weight: 198.2191
- IUPAC Standard InChI: InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
- IUPAC Standard InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
- CAS Registry Number: 50-11-3
- 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, 5,5-diethyl-1-methyl-; Barbituric acid, 5,5-diethyl-1-methyl-; Endiemalum; Gemonil; Gemonit; Metabarbital; Metharbitone; Methylbarbital; N-Methylbarbital; Sch 412; 1-Methylbarbital; 5,5-Diethyl-1-methylbarbituric acid; AN 23; Endiemal; Metharbutal; Methabarbitone; 5,5-Diethyl-1-methyl-2,4,6-trioxo-hexahydropyrimidine; 1-Methyl-5,5-diethyl barbituric acid; NSC 27156; Gemonal; 5,5-Diethyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
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IR Spectrum
Go To: Top, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (KBr DISC); PERKIN-ELMER 21 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLID (NUJOL MULL); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, IR Spectrum, 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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1417. | Schepers, Wijsbeek, et al., 1982 | 12. m/0.22 mm/0.45 μm, He, 120. C @ 2. min, 8. K/min, 300. C @ 12. min |
| Capillary | SE-30 | 1421. | 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1417. | Perrigo, Peel, et al., 1985 | 15. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
| Capillary | DB-1 | 1417. | Perrigo, Ballantyne, et al., 1984 | 15. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1472.2 | 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1412. | Anderson and Fuller, 1987 | 10. m/0.53 mm/2.65 μm, He, 5. K/min; Tstart: 130. C; Tend: 230. C |
| Packed | OV-1 | 1425. | Marozzi, Gambaro, et al., 1982 | Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C |
| Packed | SE-30 | 1420. | Marozzi, Gambaro, et al., 1982 | Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C |
References
Go To: Top, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
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]
Tret'yakov, 2008
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [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]
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]
Notes
Go To: Top, IR Spectrum, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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