General

Synonyms: 1,3,7-trimethylxanthine, 1-methyltheobromine, 7-methyltheophylline, methyltheobromide, 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 1,3,7-trimethyl-2,6-dioxopurine, theine, caffein, coffeine, thein, guaranine, No-doz, Eldiatric C, 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, caffenium, various other trade names
Use: Diuretic, widely-used additive in foods and drinks. Used in treatment of shock and heart disease. Occurs naturally in a variety of foodstuffs, including coffee beans, tea and cola nuts.
Molecular formula: C₈H₁₀N₄O₂
CAS No: 58-08-2
EC No:

Physical data

Appearance: odourless white powder or crystals
Melting point: 237 C
Boiling point: (sublimes)
Vapour density:
Vapour pressure:
Specific gravity: 1.23
Flash point:
Explosion limits:
Autoignition temperature:
Water solubility: moderate

Stability

Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, iodine, silver salts, tannins. Weakly light sensitive in solution.

Toxicology

Harmful if swallowed. Experimental teratogen. Irritant in humans. May affect CNS.

Toxicity data
(The meaning of any abbreviations which appear in this section is given here.)
ORL-RAT LD50 192 mg kg^-1
IPR-RAT LD50 260 mg kg^-1
IVN-RAT LD50 105 mg kg^-1
IVN-WMN LDLO 57 mg kg-1
ORL-CHD LDLO 320 mg kg^-1
ORL-HMN LDLO 192 mg kg^-1
SCU-RAT LD50 170 mg kg^-1
IPR-GPG LDLO 220 mg kg^-1

Risk phrases
(The meaning of any risk phrases which appear in this section is given here.)
R22.

Transport information

(The meaning of any UN hazard codes which appear in this section is given here.)
Hazard class 6.1. Packing group III. UN No 1544.

Personal protection

Safety glasses.

[Return to Physical & Theoretical Chemistry Lab. Safety home page.]

This information was last updated on July 20, 2005. We have tried to make it as accurate and useful as possible, but can take no responsibility for its use, misuse, or accuracy. We have not verified this information, and cannot guarantee that it is up-to-date.