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Caffeine

View entire compound with spectra: 14 NMR, 10 FTIR, 2 Raman, 67 MS (GC), and 22 MS (LC)

Caffeine
SpectraBase Compound ID 5mzfOFTj9A9
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
Mol Weight 194.19 g/mol
Molecular Formula C8H10N4O2
Exact Mass 194.080376 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CUhJ8dc2kET
Name 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
CAS Registry Number 58-08-2
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H10N4O2
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Weight 194.194 g/mol
SMILES c12c(C(=O)N(C(N2C)=O)C)[n](C)cn1
SPLASH splash10-05mo-8900000000-338d8fe7cdf2848bcd13
Source of Spectrum JA-4-38-0
Synonyms Caffeine 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3,7-Trimethyl-2,6-dioxopurine 1,3,7-trimethylpurine-2,6-dione 1,3,7-Trimethylxanthine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein) 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione 7-Methyltheophylline A.s.a. and codeine compound Alert-Pep Anacin Anacin maximum strength Anhydrous caffeine Bayer select headache pain Cafamil Cafecon Cafeina Cafergot Caffedrine Caffein Caffeina Caffeine, anhydrous Caffeine, synthetic Caffine Cafipel Coffein Coffeine Coffeinum component of A.S.A. Compound component of Ansemco 2 component of Cafergot component of Dilone component of Midol component of P-A-C Compound component of Percodan DASIN Dexitac Dhcplus Durvitan Eldiatric C Guaranine Hycomine Hycomine compound Kofein Koffein Mateina Methyltheobromide Methyltheobromine Methylxanthine theophylline Midol maximum strength Miudol Monomethyl derivative of Theophylline Nix Nap Nodaca Norgesic Organex p-a-c analgesic tablets Phensal Propoxyphene compound 65 Quick-pep Refresh'n Sk-65 compound Stim Synalgos Synalgos-DC Thein Theine Theobromine, 1-methyl- Theophylline, 7-methyl Tirend Tri-Aqua Vanquish Vivarin Wigraine Xanthine, 1,3,7-trimethyl AI3-20154 BRN 0017705 CCRIS 1314 EINECS 200-362-1 FEMA NO. 2224 HSDB 36 NCI-C02733 NSC 5036
Wiley ID 1190173