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, temperature ramp
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 | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-1 | SE-30 | SE-30 | OV-101 | OV-101 |
| Column length (m) | 12. | 12. | 25. | 70. | 70. |
| Carrier gas | He | He | N2 | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.22 | 0.49 | 0.28 | 0.28 |
| Phase thickness (μm) | 0.33 | 0.45 | 1.14 | ||
| Tstart (C) | 100. | 120. | 100. | 80. | 80. |
| Tend (C) | 310. | 300. | 275. | 200. | 200. |
| Heat rate (K/min) | 30. | 8. | 8. | 2. | 2. |
| Initial hold (min) | 3. | 2. | 2. | ||
| Final hold (min) | 8. | 12. | 15. | ||
| I | 1820. | 1796. | 1780. | 1800. | 1802. |
| Reference | Bickeboeller-Friedrich and Maurer, 2001 | Schepers, Wijsbeek, et al., 1982 | Schepers, Wijsbeek, et al., 1982 | Yamaguchi and Shibamoto, 1981 | Yamaguchi and Shibamoto, 1981 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bickeboeller-Friedrich and Maurer, 2001
Bickeboeller-Friedrich, J.; Maurer, H.H.,
Screening for detection of new antidepressants, neuroleptics, hypnotics, and their metabolites in urine by GC-MS developed using rat liver microsomes,
Ther. Drug Monit., 2001, 23, 1, 61-70, https://doi.org/10.1097/00007691-200102000-00012
. [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]
Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita),
J. Agric. Food Chem., 1981, 29, 2, 366-370, https://doi.org/10.1021/jf00104a035
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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