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Theobromine

CAS No.: 83-67-0
Formula: C7H8N4O2
Molecular Weight: 180.16
Suppliers: All(0) China Suppliers(10) Products(10)
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  • Basic Info
  • Safety Info
  • MSDS
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What is Theobromine

**Introduction to Theobromine** Theobromine is a natural alkaloid found primarily in cocoa beans, tea leaves, and some other plants. As a mild stimulant, it belongs to the same chemical family as caffeine but offers a smoother, longer-lasting energy boost without the jitters. Known for its cardiovascular and cognitive benefits, theobromine promotes vasodilation, enhances blood flow, and may support heart health. It also acts as a gentle diuretic and mood enhancer. Commonly used in supplements, energy products, and dark chocolate, theobromine is favored for its balanced effects on focus and relaxation. Unlike caffeine, it has a lower risk of overstimulation, making it a popular choice for sustained mental and physical performance.

Preparation Process: Theobromine can be synthesized via the following method: 1. **Starting Material**: Begin with xanthine (3,7-dihydro-1H-purine-2,6-dione). 2. **Methylation**: React xanthine with dimethyl sulfate or methyl iodide in an alkaline medium (e.g., NaOH or KOH) to selectively methylate positions 3 and 7. 3. **Isolation**: Acidify the reaction mixture to precipitate crude theobromine (3,7-dimethylxanthine). 4. **Purification**: Recrystallize the product from hot water or ethanol to obtain pure theobromine as white crystals. 5. **Characterization**: Confirm purity via melting point (290–295°C), HPLC, or NMR spectroscopy. Yield and conditions may vary based on reagent ratios and reaction time.

Usage Scenarios: Theobromine, a bitter alkaloid found primarily in cocoa and chocolate, is primarily used as a mild stimulant and vasodilator. It acts as a diuretic, bronchodilator, and heart stimulant, making it useful in treating cardiovascular and respiratory conditions. Theobromine also enhances mood and alertness without causing significant nervous system overstimulation, unlike caffeine. It is employed in some medications for asthma due to its ability to relax smooth muscles. Additionally, theobromine is used in research for its potential neuroprotective and cognitive-enhancing effects. In the food industry, it contributes to the flavor profile of chocolate-based products. However, it is toxic to dogs and some animals.

Theobromine Basic Info
Chemical Name Theobromine
Synonyms 3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione;Theobromin;3,7-DIMETHYLXANTHINE;2,6-DIHYDROXY-3,7-DIMETHYL-PURINE;Thesal;sc15090;SC 15090;NSC 5039;Teobromin
CAS No. 83-67-0
Molecular Formula C7H8N4O2
Molecular Weight 180.16
PSA 72.68000
LogP -1.03970
Safely Info
RTECS XH2275000
Hazard Class -
Safety Statements 22-24/25-36-26-45-36/37-16-7
HS Code 29399990
WGK Germany 1
Packing Group -
RIDADR UN1230 - class 3 - PG 2 - Methanol, solution
Risk Statements 22-36/37/38-39/23/24/25-23/24/25-11
Hazard Codes Xn,Xi,T,F
Caution Statement P201-P202-P264-P301+P312-P305+P351+P338-P308+P313
Hazard Declaration H302-H319-H351
Symbol GHS07,GHS08
Signal Word Warning
Theobromine Price
United States: $20-$50
China: $15-$40
Russia: $25-$60
Germany: $30-$70
India: $20-$45
Japan: $30-$65
Brazil: $15-$40
South Korea: $25-$50
Philippines: $10-$30
United Kingdom: $25-$60
France: $30-$70
Mexico: $15-$40
Canada: $20-$50
South Africa: $15-$35
Egypt: $20-$45
Turkey: $20-$50
Thailand: $15-$40
Indonesia: $10-$30
MSDS
MSDS
Name: Theobromine 99% Material Safety Data Sheet
Synonym: 3,7-Dimethyl-xanthine; 2,6-Dihydroxy-3,7-dimethyl-purine; 3,7-Dihydro-3,7-Dimethyl-1H-Purine-2,6-Dione; Diurobromine; Xanthene, 3,7-Dimethyl-
CAS: 83-67-0
Section 1 - Chemical Product   MSDS Name:Theobromine 99% Material Safety Data Sheet
Synonym:3,7-Dimethyl-xanthine; 2,6-Dihydroxy-3,7-dimethyl-purine; 3,7-Dihydro-3,7-Dimethyl-1H-Purine-2,6-Dione; Diurobromine; Xanthene, 3,7-Dimethyl-

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
83-67-0 Theobromine 99 201-494-2
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May cause irritation of the mucous membranes.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
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 and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, 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.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
  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.
Storage:
Keep container closed when not in use. Store in a cool, dry area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 83-67-0: Russia: 1 mg/m3 TWA Personal Protective Equipment 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 respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 375 deg C(sublimes 290-29
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: slightly soluble
Specific Gravity/Density: Not available.
Molecular Formula: C7H8N4O2
Molecular Weight: 180.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 83-67-0: XH2275000 LD50/LC50:
CAS# 83-67-0: Oral, mouse: LD50 = 837 mg/kg; Oral, rat: LD50 = 1265 mg/kg.
Carcinogenicity:
Theobromine - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 22 Do not breathe dust.
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 83-67-0: 1
Canada
CAS# 83-67-0 is listed on Canada's DSL List.
CAS# 83-67-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83-67-0 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A
SDS 1.0
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