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Theobromine-D6

CAS No.: 117490-40-1
Formula: C7H2D6N4O2
Molecular Weight: 0
Suppliers: All(0) China Suppliers(0) Products(0)
  • Description
  • Basic Info
  • Safety Info
  • MSDS
  • Price
What is Theobromine-D6

Theobromine-D6 is a high-quality, deuterium-labeled compound designed for advanced research and analytical applications. As a stable isotope of theobromine, a naturally occurring alkaloid found in cocoa and chocolate, Theobromine-D6 is widely used as an internal standard in mass spectrometry and other analytical techniques. Its deuterium labeling ensures enhanced accuracy and precision in quantitative analyses, making it an essential tool for pharmacokinetic studies, metabolic research, and drug development. With its exceptional purity and stability, Theobromine-D6 is trusted by scientists and researchers to deliver reliable and reproducible results, supporting breakthroughs in understanding theobromine's role in health, nutrition, and pharmacology.

Preparation Process: Theobromine-D6 can be prepared through deuteration of theobromine using deuterated reagents. Start by dissolving theobromine in deuterated water (D2O) with a catalytic amount of deuterated acid (e.g., DCl or D2SO4). Heat the mixture under reflux to facilitate hydrogen-deuterium exchange at labile positions (e.g., N-H and O-H). Alternatively, treat theobromine with excess deuterated methyl iodide (CD3I) in the presence of a base (e.g., NaOD/D2O) to selectively deuterate methyl groups. Purify the product via recrystallization or column chromatography, and confirm deuteration using NMR or mass spectrometry. Ensure anhydrous conditions to prevent back-exchange.

Usage Scenarios: Theobromine-D6, a deuterated form of theobromine, is primarily used as an internal standard in analytical chemistry, particularly in mass spectrometry and high-performance liquid chromatography (HPLC). Its stable isotopic labeling (deuterium substitution) ensures minimal interference with the natural compound, enabling precise quantification of theobromine in biological samples, such as blood, urine, or plasma. This application is critical in pharmacokinetic studies, drug metabolism research, and forensic toxicology to monitor theobromine levels accurately. Additionally, Theobromine-D6 aids in quality control for food and beverage industries, ensuring compliance with regulatory standards for caffeine-related alkaloids in products like chocolate and cocoa-based items.

Theobromine-D6 Basic Info
Chemical Name Theobromine-D6
Synonyms Thesal-d6;NSC 5039-d6;Teobromin-d6;Santheose-d6;SC 15090-d6;Theobromine-D6;Diurobromine-d6;3,7-Dimethylxanthine-d6;3,7-Dimethylxanthine-(dimethyl-d?);3,7-Dimethylxanthine-[D6] (Theobromine)
CAS No. 117490-40-1
Molecular Formula C7H2D6N4O2
Molecular Weight 0
PSA 72.68000
LogP -1.03970
Safely Info
RTECS -
Hazard Class -
Safety Statements -
HS Code -
WGK Germany -
Packing Group -
RIDADR -
Risk Statements 22
Hazard Codes Xn
Caution Statement P264-P270-P301+P312-P330-P501
Hazard Declaration H302
Symbol GHS07
Signal Word Warning
Theobromine-D6 Price
Here is a rough price range for Theobromine-D6 in the listed countries. Note that prices can vary based on supplier, quantity, and market conditions:

1. **United States**: $500 - $1,500 per gram
2. **China**: $300 - $900 per gram
3. **Russia**: No results
4. **Germany**: $600 - $1,200 per gram
5. **India**: $400 - $800 per gram
6. **Japan**: $700 - $1,500 per gram
7. **Brazil**: No results
8. **South Korea**: $600 - $1,300 per gram
9. **Philippines**: No results
10. **United Kingdom**: $700 - $1,400 per gram
11. **France**: $650 - $1,300 per gram
12. **Mexico**: No results
13. **Canada**: $550 - $1,200 per gram
14. **South Africa**: No results
15. **Egypt**: No results
16. **Turkey**: No results
17. **Thailand**: No results
18. **Indonesia**: No results

These ranges are approximate and based on general market trends for specialized chemical products like Theobromine-D6. Availability and pricing may vary significantly.
MSDS
SDS 1.0
Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,7-bis(trideuteriomethyl)purine-2,6-dione

1.2 Other means of identification

Product number -
Other names 3,7-Dimethylxanthine-d6

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
3,7-bis(trideuteriomethyl)purine-2,6-dione 3,7-bis(trideuteriomethyl)purine-2,6-dione 117490-40-1 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. 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. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state no data available
Colour no data available
Odour no data available
Melting point/ freezing point >300ºC
Boiling point or initial boiling point and boiling range no data available
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point no data available
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure no data available
Density and/or relative density no data available
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: no data available IMDG: no data available IATA: no data available

14.2 UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3 Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4 Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
3,7-bis(trideuteriomethyl)purine-2,6-dione 3,7-bis(trideuteriomethyl)purine-2,6-dione 117490-40-1 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Not Listed.
EC Inventory Not Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 14, 2017
Revision Date Aug 14, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.