Caffeine
- Formula: C8H10N4O2
- Molecular weight: 194.1906
- IUPAC Standard InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- IUPAC Standard InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
- CAS Registry Number: 58-08-2
- 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: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-; Alert-Pep; Cafeina; Caffein; Caffine; Cafipel; Coffeine; Guaranine; Koffein; Mateina; Methyltheobromine; No-Doz; Refresh'n; Stim; Thein; Theine; 1,3,7-Trimethyl-2,6-dioxopurine; 1,3,7-Trimethylxanthine; Cafamil; Cafecon; Caffeine, synthetic; Eldiatric C; Nix Nap; Nodaca; NCI-C02733; Theobromine, 1-methyl-; Theophylline, 7-methyl; Xanthine, 1,3,7-trimethyl; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; Coffein; Kofein; Organex; Monomethyl derivative of Theophylline; Theobromine Me; Theophylline Me; Caffedrine; Hycomine; NSC 5036; Tri-Aqua; Wigraine; 7-Methylxanthine, N,N'-dimethyl-; 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione; A.S.A. and Codeine Compound; Anacin; Anacin Maximum Strength; Bayer Select Headache Pain; Cafergot; DHCplus; Dasin; Fiorinal; Hycomine Compound; Midol Maximum Strength; Norgesic; P-A-C Analgesic Tablets; Phensal; Propoxyphene Compound 65; SK-65 Compound; Synalgos; Synalgos-DC; Vanquish; component of A.S.A. Compound; component of Ansemco 2; component of Dilone; component of Midol; component of P-A-C Compound; component of Percodan; 71701-02-5; 95789-13-2; A.S.A. and Codeine Compound (Salt/Mix); Anacin (Salt/Mix); Anacin Maximum Strength (Salt/Mix); Bayer Select Headache Pain (Salt/Mix); Cafergot (Salt/Mix); DHCplus (Salt/Mix); Dasin (Salt/Mix); Fiorinal (Salt/Mix); Hycomine Compound (Salt/Mix); Midol Maximum Strength (Salt/Mix); Norgesic (Salt/Mix); P-A-C Analgesic Tablets (Salt/Mix); Phensal (Salt/Mix); Propoxyphene Compound 65 (Salt/Mix); SK-65 Compound (Salt/Mix); Synalgos (Salt/Mix); Synalgos-DC (Salt/Mix); Vanquish (Salt/Mix); component of A.S.A. Compound (Salt/Mix); component of Ansemco 2 (Salt/Mix); component of Dilone (Salt/Mix); component of Midol (Salt/Mix); component of P-A-C Compound (Salt/Mix); component of Percodan (Salt/Mix)
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Kovats' RI, non-polar column, isothermal
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Packed | Packed |
|---|---|---|---|---|---|
| Active phase | DB-5 | BP-1 | BP-1 | SE-30 | SE-30 |
| Column length (m) | 15. | 25. | 25. | 2. | 1. |
| Carrier gas | He | N2 | N2 | N2 | N2 |
| Substrate | 1% se-30 on Anachrom ABS(80-100mesh) | Inerton N AW (1), NaCl (2), and steel powder (3) | |||
| Column diameter (mm) | 0.25 | 0.22 | 0.53 | ||
| Phase thickness (μm) | 0.2 | 0.25 | 1. | ||
| Temperature (C) | 220. | 200. | 200. | 180. | 210. |
| I | 1840. | 1797. | 1803. | 1809. | 1824. |
| Reference | Phillips, Logan, et al., 1990 | Japp, Gill, et al., 1987 | Japp, Gill, et al., 1987 | Musumarra, Scarlata, et al., 1987 | Lenchik, Rudenko, et al., 1986 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Packed | Capillary | Packed | Packed | Packed |
|---|---|---|---|---|---|
| Active phase | SE-30 | SPB-1 | OV-1 | OV-1 | OV-101 |
| Column length (m) | 1. | 25. | 2. | ||
| Carrier gas | N2 | He | N2 | N2 | |
| Substrate | Inerton N AW (1), NaCl (2), and steel powder (3) | Chromosorb G | Chromosorb G AW DMCS (80-100 mesh) | ||
| Column diameter (mm) | 0.20 | ||||
| Phase thickness (μm) | |||||
| Temperature (C) | 210. | 250. | 250. | 200. | 200. |
| I | 1832. | 1840. | 1818. | 1800. | 1800. |
| Reference | Lenchik, Rudenko, et al., 1986 | Lora-Tamayo, Rams, et al., 1986 | Machata and Vycudilik, 1980 | Berninger and Möller, 1977 | Möller, 1976 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Packed | Packed | Packed | Packed |
|---|---|---|---|---|
| Active phase | OV-101 | OV-101 | OV-101 | OV-101 |
| Column length (m) | 2. | 2. | 2. | 2. |
| Carrier gas | N2 | N2 | N2 | N2 |
| Substrate | Chromosorb G AW DMCS (80-100 mesh) | Chromosorb G AW DMCS (80-100 mesh) | Chromosorb W | Chromosorb W |
| Column diameter (mm) | ||||
| Phase thickness (μm) | ||||
| Temperature (C) | 200. | 200. | 190. | 230. |
| I | 1805. | 1810. | 1796. | 1833. |
| Reference | Möller, 1976 | Möller, 1976 | Möller, 1976 | Möller, 1976 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, non-polar column, isothermal, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D.,
Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns,
J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]
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]
Lenchik, Rudenko, et al., 1986
Lenchik, N.V.; Rudenko, B.A.; Dzhabarov, D.N.,
Gas chromatographic analysis of nitrogen-containing pharmaceticals using a thermoaerosol detector and non-porous sorbents,
Zh. Anal. Khim., 1986, 1438-1443. [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]
Machata and Vycudilik, 1980
Machata, G.; Vycudilik, W.,
Gas chromatographic analysis of illicit heroin samples,
J. Anal. Toxicol., 1980, 4, 6, 318-321, https://doi.org/10.1093/jat/4.6.318
. [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]
Möller, 1976
Möller, M.R.,
Comparability of retention indices of polar substances at elevated temperatures,
Chromatographia, 1976, 9, 7, 311-314, https://doi.org/10.1007/BF02268832
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, isothermal, References
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