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3-Methylxanthine

View entire compound with spectra: 3 NMR, 2 FTIR, 2 Raman, and 5 MS (GC)

3-Methylxanthine
SpectraBase Compound ID 2ptUwWgHUKT
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Mol Weight 166.14 g/mol
Molecular Formula C6H6N4O2
Exact Mass 166.049075 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 9JOWo52NDY5
Name 3-Methylxanthine
Catalog Number 222526
Brand ALDRICH
CAS Registry Number 1076-22-8
Copyright Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C6H6N4O2
Formula (reported) C6H6N4O2
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Purity 98%
Synonyms 2,6-Dihydroxy-3-methylpurine
Wiley ID SIAL_RAMAN_005033