Product Name: Theobromine
Chemical Name: 3,7-Dimethylxanthine
Synonyms: Cocoa alkaloid, 3,7-Dimethylxanthine
CAS Number: 83-67-0
EC Number: 201-494-2
Molecular Formula: C7H8N4O2
Molecular Weight: 180.17 g/mol
Recommended Use: Laboratory chemical, research, food additive
Supplier: Consult packaging label for details
Contact Information: Emergency phone number found with manufacturer or supplier documentation
GHS Classification: Acute oral toxicity (Category 4), Eye irritation (Category 2A)
Signal Word: Warning
Hazard Statements: Harmful if swallowed, Causes serious eye irritation
Pictograms: Exclamation mark
Precautionary Statements: Avoid breathing dust, wash thoroughly after handling, do not eat, drink or smoke when using, wear protective gloves/eye protection
Potential Health Effects: May cause nervousness and heart symptoms if large amounts are ingested, irritant to eyes and mucous membranes
Routes of Exposure: Inhalation, skin contact, eye contact, ingestion
Target Organs: Central nervous system, gastrointestinal tract, cardiovascular system
Theobromine: C7H8N4O2
Purity: >98%
Impurities: May contain trace caffeine and other xanthine alkaloids
Concentration Range: Primary constitutent; trace components generally less than 2%
Inhalation: Remove to fresh air; seek medical attention for symptoms of respiratory distress
Skin Contact: Remove contaminated clothing, rinse skin thoroughly with water and wash with soap; seek medical care if irritation develops
Eye Contact: Rinse cautiously with water for several minutes; remove contact lenses; continue rinsing and get medical attention if irritation persists
Ingestion: Rinse mouth, drink water, seek medical attention if feeling unwell; do not induce vomiting unless directed by medical personnel
Most Important Symptoms: Irritation of skin, eyes, respiratory tract; symptoms of central nervous stimulation or gastrointestinal upset
Suitable Extinguishing Media: Water spray, carbon dioxide (CO2), dry chemical, foam
Hazards from Combustion: Emits nitrogen oxides, carbon oxides, and toxic fumes
Protective Equipment for Firefighters: Wear self-contained breathing apparatus and full protective gear
Fire Fighting Instructions: Use methods suitable for surrounding fire; containment to prevent runoff into waterways advisable
Specific Hazards: Powder may form explosive dust-air mixtures in confined spaces during high heat or flame exposure
Personal Precautions: Avoid inhaling dust, use proper ventilation, wear gloves, protective goggles, and a mask
Environmental Precautions: Prevent further spillage or leakage, avoid discharge to water systems
Cleanup Methods: Sweep up without generating dust, place in a suitable closed container for disposal; vacuum or wet clean if possible to limit airborne dust
Disposal: Collect and dispose of all contaminated materials as chemical waste according to local regulations
Handling: Handle in a well-ventilated area, avoid dust formation, use local exhaust to reduce airborne concentration, wash thoroughly after handling
Storage: Store in tightly-closed containers under cool, dry, well-ventilated conditions; avoid sources of ignition and keep away from inappropriate chemicals or incompatible materials
Special Precautions: Keep container dry, reduce static electricity buildup, store away from moisture and direct sunlight
Occupational Exposure Limits: No established exposure limit; follow safe workplace practices for handling organic powders
Engineering Controls: Use fume hood, local exhaust, or other engineering controls to minimize airborne concentration
Personal Protective Equipment: Safety glasses with side shields, gloves resistant to chemical penetration, lab coat, dust mask or respirator if exposure high
Hygiene Measures: Wash hands and face after handling, remove and wash contaminated clothing, avoid eating, drinking, or smoking in processing areas
Environmental Exposure Controls: Prevent substance from entering drains, sewers, or watercourses
Appearance: Fine, odorless white to light tan crystalline powder
Odor: Odorless
Melting Point: 357-359 °C
Boiling Point: Decomposes before boiling
Density: Approximately 1.5 g/cm³
Solubility: Slightly soluble in water, soluble in hot water and organic solvents
pH: 6-7 (1% solution in water)
Vapor Pressure: Negligible at room temperature
Flash Point: Data not available
Flammability: Not highly flammable, but could sustain combustion as an organic powder
Partition Coefficient (n-octanol/water): Log Kow = -0.74 (estimated)
Decomposition: Decomposes at elevated temperatures releasing toxic fumes
Chemical Stability: Stable under recommended handling and storage conditions
Thermal Decomposition: Decomposes with heat; generates irritating and toxic fumes
Reactivity: Not reactive under normal use; incompatible with strong oxidizers and strong acids
Hazardous Polymerization: Does not occur
Incompatibilities: Strong oxidizing agents, acids, bases
Conditions to Avoid: Excessive heat, moisture, ignition sources, static discharge
Acute Toxicity: LD50 (rat, oral) ~ 1,200 mg/kg
Skin Corrosion/Irritation: May cause mild skin irritation upon prolonged contact
Serious Eye Damage/Irritation: Risk of eye irritation, especially with dust exposure
Respiratory Sensitization: Dust may irritate respiratory tract
Chronic Effects: Prolonged exposure may impact nervous system or cardiovascular health, based on animal studies
Carcinogenicity: Not classified as carcinogenic by IARC, NTP, OSHA
Reproductive Toxicity: Not shown to cause reproductive effects at typical exposure levels
Target Organ Systemic Toxicity (Single/Repeated Exposure): Reports of nausea, tachycardia, restlessness in high oral doses
Aquatic Toxicity: Low acute toxicity to aquatic species; exact data limited
Persistence and Degradability: Expected to degrade slowly in natural waters, may persist in soils
Bioaccumulative Potential: Low potential for bioaccumulation based on physicochemical properties
Mobility in Soil: Moderate mobility; not expected to adsorb strongly to soil particles
Environmental Precautions: Avoid release to the environment, prevent uncontrolled spillage or entry into waterways
Product Disposal: Dispose of material in accordance with federal, state, and local environmental regulations
Packaging Disposal: Rinse empty containers, render unusable, and dispose as chemical waste
Methods: Waste should be shipped to authorized chemical landfill or incineration under controlled conditions
Precautions: Do not dispose of with regular household or municipal trash; avoid release to surface or ground waters
UN Number: Not regulated for transport
UN Proper Shipping Name: N/A
Transport Hazard Class: Not classified as hazardous for transport
Packing Group: N/A
Environmental Hazards: Not classified as hazardous to the environment
Special Precautions: Transport using sealed packaging, prevent package damage and dust emission
TSCA Status: Listed on the U.S. Toxic Substances Control Act (TSCA) Inventory
REACH Status: Listed or exempted under relevant EU regulations
SARA Title III Sections 311/312: Acute health hazard
California Proposition 65: Not listed
Workplace Regulations: Employers must provide training and access to MSDS; proper labeling crucial
International Regulations: Subject to regulations in Canada, EU, and Asia for laboratory chemicals
Other Information: Always reference local, national, and international trade restrictions or guidelines
