FComEx: Caffeine (PC001063)

Record Information

Version

1.0

Creation date

2018-04-10 11:19:06 UTC

Update date

2018-04-16 14:39:39 UTC

FoodComEx ID

PC001063

FoodDB Record

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methyl-theobromine	biospider
1-Methyltheobromine	biospider
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
3,7-dihydro-1,3,7-Trimethyl-1H-purin-2,6-dion	ChEBI
3,7-dihydro-1,3,7-Trimethyl-1H-purine-2,6-dione	HMDB
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 9CI	db_source
7-Methyl theophylline	biospider
7-Methyltheophylline	ChEBI
Anhydrous caffeine	ChEBI
Anhydrous caffeine (jp15)	HMDB
Cafeina	ChEBI
Cafeine	ChEBI
Caffein	biospider
Cafipel	db_source
Coffein	ChEBI
Coffeine	db_source
FEMA 2224	db_source
Guaranine	db_source
Hycomine	HMDB
Koffein	ChEBI
Lanorinal	HMDB
Mateina	ChEBI
Methyltheobromide	biospider
Methyltheobromine	db_source
Methylxanthine theophylline	HMDB
Monohydrate caffeine	HMDB
Propoxyphene	HMDB
Teina	ChEBI
Thein	biospider
Theine	db_source

Chemical Formula

C8H10N4O2

IUPAC name

1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

InChI Identifier

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChI Key

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C)C(=O)N2C

Average Molecular Weight

194.1906

Monoisotopic Molecular Weight

194.080375584

Chemical Taxonomy

Class

Alkaloids

Family

Purine and pyrimidine alkaloids

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	-0.07	HANSCH,C ET AL. (1995)
Experimental Water Solubility	21.6 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Mp 236° (phase transition at 141°)	DFC

Foods of Origin

Coffee, tea, cola-type beverages, dietary supplements

Production Data

Production Method

commercial

Production Method Reference

Not Available

Production Method Reference File

Not Available

Quantity Available

1 to 5 mg

Delivery Time