Record Information
Version1.0
Creation date2018-04-10 11:19:06 UTC
Update date2018-04-16 14:39:39 UTC
FoodComEx IDPC001063
FoodDB RecordFDB002100
Chemical Information
NameCaffeine
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 Number58-08-2
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-theobrominebiospider
1-Methyltheobrominebiospider
1,3,7-Trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurinebiospider
1,3,7-Trimethyl-2,6-dioxopurinebiospider
1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dionebiospider
1,3,7-Trimethylpurine-2,6-dionebiospider
1,3,7-Trimethylxanthinedb_source
3,7-dihydro-1,3,7-Trimethyl-1H-purin-2,6-dionChEBI
3,7-dihydro-1,3,7-Trimethyl-1H-purine-2,6-dioneHMDB
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 9CIdb_source
7-Methyl theophyllinebiospider
7-MethyltheophyllineChEBI
Anhydrous caffeineChEBI
Anhydrous caffeine (jp15)HMDB
CafeinaChEBI
CafeineChEBI
Caffeinbiospider
Cafipeldb_source
CoffeinChEBI
Coffeinedb_source
FEMA 2224db_source
Guaraninedb_source
HycomineHMDB
KoffeinChEBI
LanorinalHMDB
MateinaChEBI
Methyltheobromidebiospider
Methyltheobrominedb_source
Methylxanthine theophyllineHMDB
Monohydrate caffeineHMDB
PropoxypheneHMDB
TeinaChEBI
Theinbiospider
Theinedb_source
Chemical FormulaC8H10N4O2
IUPAC name1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI IdentifierInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI KeyInChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC2=C1C(=O)N(C)C(=O)N2C
Average Molecular Weight194
Monoisotopic Molecular Weight194
Chemical Taxonomy
ClassAlkaloids
FamilyPurine and pyrimidine alkaloids
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP-0.07HANSCH,C ET AL. (1995)
Experimental Water Solubility21.6 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting PointMp 236° (phase transition at 141°)DFC
Foods of Origin
Coffee, tea, cola-type beverages, dietary supplements
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 5 mg
Delivery Time2 weeks
Storage Formpowder
Storage ConditionsRT
StabilityNot Available
Purity>98%
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Claudine ManachINRA, Human Nutrition, Research Center Auvergne-Rhône-Alpes - Theix, Clermont-Ferrand, FR, F-63122claudine.manach@inra.fr