Theobromine

  • 3,7-Dimethylxanthine
  • 2,6-Dihydroxy-3,7-dimethylpurine
Formula
C7H8N4O2
Structure
Description
Odorless white crystalline powder. Bitter taste.
Uses
Stimulant similar to caffeine which is found in all chocolate products.

Registry Numbers and Inventories.
CAS
83-67-0
EC (EINECS/ELINCS)
201-494-2
R 22 40
S 22 36/37
RTECS
XH2275000
RTECS class
Tumorigen; Drug; Mutagen; Reproductive Effector; Human Data
Merck
12,9418
Beilstein/Gmelin
16464
Beilstein Reference
5-26-13-00553
Canada DSL/NDSL
DSL
US TSCA
Listed
Austrailia AICS
Listed
New Zealand
Listed
Japan ENCS (MITI)
Listed

Properties.
Formula
C7H8N4O2
Formula mass
180.17
Melting point, °C
350
Sublimation point, °C
290-295
Density
1.419 g/cm3 (25 C)
Solubility in water
Very soluble
pKa/pKb
9.90
Partition coefficient, pKow
-0.79
Heat of fusion
41.1 kJ/mol

Hazards and Protection.
Storage
Keep container closed when not in use. Store in a cool, dry area away from incompatible substances.
Handling
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Protection
Eyes: Wear safety glasses and chemical goggles if splashing is possible. Skin: Wear appropriate protective gloves and clothing to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin.
Respirators
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant a respirator's use.
Small spills/leaks
Clean up spills immediately, using the appropriate protective equipment. Sweep up, then place into a suitable container for disposal. Provide ventilation.
Stability
Stable under normal temperatures and pressures.
Incompatibilities
Strong oxidizing agents.
Decomposition
Nitrogen oxides, carbon monoxide, carbon dioxide.

Fire.
Fire fighting
Wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing media: Use dry chemical, carbon dioxide, or appropriate foam.
Fire potential
This material is probably combustible.
Health
1
 
Flammability
0
 
 
Reactivity
0
 

Health.
Exposure effects
   Ingestion
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed. May cause nausea and anorexia. May cause kidney effects.
   Inhalation
May cause respiratory tract irritation. May cause irritation of the mucous membranes.
   Skin
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
   Eyes
May cause eye irritation.

First aid
 
   Ingestion
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
   Inhalation
Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
   Skin
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
   Eyes
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.

Transport.