Record Information
public_id FDB002100
Chemical Information
name Caffeine
description Component of coffee beans (Coffea arabica), many other Coffea spp., chocolate (Theobroma cacao), tea (Camellia thea), kolanut (Cola acuminata) and several other Cola spp. and several other plants. Used in many cola-type beverages as a flavour enhancer
cas_number 58-08-2
Properties
created_at 2010-04-08 22:05:14
updated_at 2011-11-24 16:42:41
moldb_smiles CN1C=NC2=C1C(=O)N(C)C(=O)N2C
moldb_formula C8H10N4O2
moldb_average_mass 194.1906
moldb_inchi InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
moldb_mono_mass 194.080375584
moldb_inchikey InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
moldb_iupac 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Structure Thumb
Synonyms
Synonym Source
1,3,7-Trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine biospider
1,3,7-Trimethyl-2,6-dioxopurine biospider
1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione biospider
1,3,7-Trimethylpurine-2,6-dione biospider
1,3,7-Trimethylxanthine db_source
1-Methyl-theobromine biospider
1-Methyltheobromine biospider
7-Methyl theophylline biospider
Caffein biospider
Cafipel db_source
Coffeine db_source
Guaranine db_source
Methyltheobromide biospider
Methyltheobromine db_source
Thein biospider
Theine db_source
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 9CI db_source
FEMA 2224 db_source