Theobromine SDS/MSDS (Safety Data Sheet)

3.1 Substances
Product name: Theobromine
CAS Number: 83-67-0
PubChem CID: 5429
Molecular formula: C7H8N4O2
Molecular weight: 180.16 g/mol
IUPAC name: 3,7-dimethylpurine-2,6-dione

3.2 Mixtures
Not applicable (pure substance).

4.1 Description of first aid measures
Inhalation: INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to t
Skin contact: SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.
Eye contact: EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Ingestion: INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport

4.2 Most important symptoms and effects, both acute and delayed
See Section 11 (Toxicological Information).

4.3 Indication of any immediate medical attention and special treatment needed
Treat symptomatically. Contact a poison control center or physician for severe exposure.

5.1 Extinguishing media
Suitable: Water spray, dry chemical, carbon dioxide (CO2), alcohol-resistant foam.
Unsuitable: None known.

5.2 Specific hazards arising from the substance or mixture
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.

5.3 Advice for firefighters
Wear self-contained breathing apparatus (SCBA) and full protective clothing.
Fight fire from upwind. Cool containers with water spray until fire is extinguished.

6.1 Personal precautions, protective equipment and emergency procedures
Wear appropriate personal protective equipment (see Section 8).
Avoid breathing dust/vapor. Ensure adequate ventilation.
Evacuate personnel to safe areas. Keep people away from and upwind of spill.

6.2 Environmental precautions
Prevent product from entering drains, waterways, or soil.
Contain spill with inert absorbent material.

6.3 Methods and materials for containment and cleaning up
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.
SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.
Product: Offer surplus and non-recyclable solutions to a licensed disposal company; Contaminated packaging: Dispose of as unused product.
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.
Precautions for safe handling: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.
Appropriate engineering controls: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.
Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.

7.1 Precautions for safe handling
SMALL SPILLS AND LEAKAGE: If you spill this chemical, dampen the solid spill material with 5% ammonium hydroxide, then transfer the dampened material to a suitable container. Use absorbent paper dampened with 5% ammonium hydroxide to pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with 5% ammonium hydroxide followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
STORAGE PRECAUTIONS: You should protect this chemical from light and store this it under ambient temperatures. (NTP, 1992)
Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. Air sensitive.

7.2 Conditions for safe storage, including any incompatibilities
Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. Air sensitive.
Store away from incompatible materials (see Section 10).
[Note: Specific storage temperature not available in public databases. Refer to supplier Certificate of Analysis (COA) for exact storage conditions.]

9.1 Information on basic physical and chemical properties
a) Appearance: Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)
b) Odor: No data available
c) Odor threshold: No data available
d) pH: No data available
e) Melting point/freezing point: 675 °F (NTP, 1992)
f) Initial boiling point and boiling range: Sublimes at 554-563 °F (NTP, 1992)
g) Flash point: No data available
h) Evaporation rate: No data available
i) Flammability (solid, gas): No data available
j) Upper/lower flammability or explosive limits: No data available
k) Vapor pressure: No data available
l) Vapor density: No data available
m) Relative density: 1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C
n) Water solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
o) Partition coefficient: n-octanol/water: Log P (n-octanol/water): -0.8
p) Auto-ignition temperature: No data available
q) Decomposition temperature: No data available
r) Viscosity: No data available
s) Explosive properties: No data available
t) Oxidizing properties: No data available

9.2 Other information
Topological Polar Surface Area (TPSA): 67.2 Ų
Complexity: 267

11.1 Information on toxicological effects
Acute toxicity:
No acute toxicity data available.
Skin corrosion/irritation:
No data available.
Serious eye damage/eye irritation:
Causes serious eye irritation (H319).
Respiratory or skin sensitization:
No data available.
Germ cell mutagenicity:
Suspected of causing genetic defects (H341).
Carcinogenicity:
Suspected of causing cancer (H351).
Reproductive toxicity:
May damage fertility or the unborn child (H360).
Specific target organ toxicity (single exposure):
H370
Specific target organ toxicity (repeated exposure):
No data available.
Aspiration hazard:
No data available.

11.2 Additional information
Carcinogen classification:
Theobromine
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 51: (1991) Coffee, Tea, Mate, Methylxanthines and Methylglyoxal
1991
1990
Data source: Hazardous Substances Data Bank (HSDB) via PubChem.

12.1 Toxicity
Theobromine is a breakdown metabolite of caffeine which may result in its release to the environment through various waste streams. Its former production and use as a medication in human and veterinary medicine as well have may resulted in its release to the environment through various waste streams. Theobromine is the principal alkaloid of the cacao bean and occurs in fresh tea leaves and coffee. If released to air, an estimated vapor pressure of 1.1X10-11 mm Hg at 25 °C indicates theobromine will exist solely in the particulate phase in the atmosphere. Particulate-phase theobromine will be removed from the atmosphere by wet and dry deposition. Theobromine absorbs UV light at wavelengths of 272 nm and, therefore, is not expected to be susceptible to direct photolysis by sunlight. If released to soil, theobromine is expected to have very high mobility based upon an estimated Koc of 10. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.6X10-11 atm-cu m/mole. Theobromine is not expected to volatilize from dry soil surfaces based upon its vapor pressure. Using an acclimated sewage sludge inoculum, theobromine reached 100% of its Theoretical BOD in 28 days, suggesting that biodegradation may be an important environmental fate process in soil and water previously exposed to this compound. If released into water, theobromine is not expected to adsorb to suspended solids and sediment based upon t

12.2 Persistence and degradability
No data available.

12.3 Bioaccumulative potential
Log P (n-octanol/water): -0.8
Low potential for bioaccumulation (Log P < 3).

12.4 Mobility in soil
No data available.

12.5 Results of PBT and vPvB assessment
PBT/vPvB assessment not available.

12.6 Other adverse effects
No other adverse ecological effects identified.

13.1 Waste treatment methods
Waste Treatment Methods: Waste material must be disposed of in accordance with national and local regulations. Leave chemicals in original containers and do not mix with other waste. Handle uncleaned containers in the same manner as the product itself.

14.1 UN number
Not regulated as dangerous goods (research quantities typically exempt).

14.2 UN proper shipping name
Not subject to transport regulations (small quantities for research use).

14.3 Transport hazard class(es)
Not classified as dangerous goods for transport (research quantities).

14.4 Packing group
Not applicable (not regulated as dangerous goods in typical research quantities).

14.5 Environmental hazards
Marine pollutant: No (not classified as environmentally hazardous per GHS).

14.6 Special precautions for user
Transport in original packaging. Ensure containers are tightly sealed.
For bulk or commercial quantities, consult applicable transport regulations (DOT, IATA, IMDG).

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code
Not applicable.

15.1 Safety, health and environmental regulations/legislation specific for the substance or mixture
US EPA / TSCA: Subject to EPA TSCA regulations
EU ECHA / REACH: Registered (REACH Active)

SARA 302 Components:
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302.
SARA 313 Components:
This material does not contain any chemical components with known CAS numbers that exceed the threshold (De Minimis) reporting levels established by SARA Title III, Section 313.
SARA 311/312 Hazards:
Acute (short-term) health hazard
Chronic (long-term) health hazard

Massachusetts Right To Know Components:
This material contains components subject to the Massachusetts Right to Know Act. See Section 2 for hazard classification.
Pennsylvania Right To Know Components:
This material contains components subject to the Pennsylvania Right to Know Act. See Section 2 for hazard classification.
New Jersey Right To Know Components:
This material contains components subject to the New Jersey Right to Know Act. See Section 2 for hazard classification.

California Prop. 65 Components:
This product does not contain any chemicals known to the State of California to cause cancer, birth defects, or any other reproductive harm.

Other regulatory listings:
- The Australian Inventory of Industrial Chemicals: Chemical: 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
- EFSA Legal Basis: Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
- FDA Requirements: Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish gen

15.2 Chemical safety assessment
A chemical safety assessment has not been carried out for this substance.
For research-use-only compounds, no CSA is required under REACH Annex I.

Revision Date: 2026/09/08
Further Information: The information provided is believed to be correct but is not exhaustive and should be used only as a guideline based on current knowledge. It does not represent a guarantee of the properties of the product. Selleck Chemicals Corporation and its Affiliates shall not be held liable for any damage resulting from handling or contact with the product.