Preferred name | theobromine |
Trivial Name | Theobromine |
Short Description | 3,7-dimethylpurine-2,6-dione |
Formula | C7 H8 N4 O2 |
CAS Number | 83-67-0 |
FEMA Number | 3591 |
Flavis Number | 16.032 |
ECHA Number | 201-494-2 |
FDA UNII | OBD445WZ5P |
Nikkaji Number | J3.874A |
Beilstein Number | 0016464 |
MDL | MFCD00022830 |
Bio Activity Summary | External link |
NMR Predictor | External link |
FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
FDA Mainterm | 83-67-0 ; THEOBROMINE |
Synonyms |
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NCBI | Start search |
3,7-dimethylpurine-2,6-dione | |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 83-67-0 |
Pubchem (cid): | 5429 |
Pubchem (sid): | 134971694 |
(IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
Videos: | The Periodic Table of Videos |
tgsc: | Atomic Weights use for this web site |
(IUPAC): | Periodic Table of the Elements |
FDA Substances Added to Food (formerly EAFUS): | View |
CHEBI: | View |
CHEMBL: | View |
Golm Metabolome Database: | Search |
UM BBD: | Search |
KEGG (GenomeNet): | C07480 |
HMDB (The Human Metabolome Database): | HMDB02825 |
FooDB: | FDB000455 |
Export Tariff Code: | 2934.99.4400 |
FDA Listing of Food Additive Status: | View |
VCF-Online: | VCF Volatile Compounds in Food |
ChemSpider: | View |
Wikipedia: | View |
Formulations/Preparations: •double salt or mixture of calcium theobromine and calcium salicylate. contains no less than 44% theobromine. white, amorphous powder. slightly saline taste. partly sol in water. aqueous solutions are alkaline to phenolphthalein. calcium salicyclate •equimolar mixture of sodium theobromine and sodium acetate, containing 1 h2o. theobromine 59.6%, anhydrous sodium acetate 27.1%. white, odorless or almost odorless, hygroscopic powder. absorbs co2 from the air becoming incompletely soluble. very soluble in water, sparingly soluble in cold alcohol; the solutions are strongly alkaline. sodium acetate •equimolar mixture of sodium theobromine and sodium salicylate, containing 1h2o. theobromine 47.3%, sodium salicylate 42.1%. white, odorless of almost odorless, hygroscopic powder. absorbs co2 from the air becoming incompletely soluble. soluble in 1 part water; slightly soluble in alcohol: the solutions are strongly alkaline. ph about 10. sodium salicylate |
Alfa Biotechnology | BOC Sciences |
Penta International | Santa Cruz Biotechnology |
Shaanxi Y-Herb Biotechnology | Sigma-Aldrich: Sigma |
TCI AMERICA | Penta International Corporation |
Material listed in food chemical codex | No |
Molecular weight | 180.16716003418 |
Melting Point | 345 to 350°C @ 760 mm Hg |
Flash Point TCC Value | N/a |
logP (o/w) | -0.78 |
Shelf life | 24 months (or longer if stored properly.) |
Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
Solubility | |
alcohol | Yes |
water, 1.248e+004 mg/L @ 25 °C (est) | Yes |
water, 330 mg/L @ 25 °C (exp) | Yes |
water | No |
Flavor Type: Bitter | |
bitter | |
General comment | Bitter |
(data available) |
Preferred SDS: View | |
European information : | |
Most important hazard(s): | |
Xn - Harmful. | |
R 22 - Harmful if swallowed. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
Hazards identification | |
Classification of the substance or mixture | |
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
None found. | |
GHS Label elements, including precautionary statements | |
Pictogram | |
Hazard statement(s) | |
None found. | |
Precautionary statement(s) | |
None found. | |
Oral/Parenteral Toxicity: | |
oral-rat LD50 1265 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(3), Pg. 59, 1982. oral-mouse LD50 837 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(3), Pg. 59, 1982. oral-human LDLo 26 mg/kg Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946. intraperitoneal-mouse LD50 552 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Acta Pharmaceutica Vol. 46, Pg. 93, 1996. oral-cat LD50 200 mg/kg "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1372, 1986. oral-dog LD50 300 mg/kg Toxicology and Applied Pharmacology. Vol. 53, Pg. 481, 1980. oral-human TDLo 26 mg/kg BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) GASTROINTESTINAL: NAUSEA OR VOMITING Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946. | |
Dermal Toxicity: | |
subcutaneous-rabbit LDLo 1000 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. subcutaneous-mouse LD50 530 mg/kg Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 601, 1956. | |
Inhalation Toxicity: | |
Not determined |
Category: | |||
flavoring agents | |||
Recommendation for theobromine usage levels up to: | |||
not for fragrance use. | |||
Maximised Survey-derived Daily Intakes (MSDI-EU): | 30.00 (μg/capita/day) | ||
Structure Class: | III | ||
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
publication number: 11 | |||
Click here to view publication 11 | |||
average usual ppm | average maximum ppm | ||
baked goods: | - | 1050.00000 | |
beverages(nonalcoholic): | - | - | |
beverages(alcoholic): | - | - | |
breakfast cereal: | - | - | |
cheese: | - | - | |
chewing gum: | - | - | |
condiments / relishes: | - | - | |
confectionery froastings: | - | 4020.00000 | |
egg products: | - | - | |
fats / oils: | - | - | |
fish products: | - | - | |
frozen dairy: | - | - | |
fruit ices: | - | - | |
gelatins / puddings: | - | 795.00000 | |
granulated sugar: | - | - | |
gravies: | - | - | |
hard candy: | - | - | |
imitation dairy: | - | - | |
instant coffee / tea: | - | - | |
jams / jellies: | - | - | |
meat products: | - | - | |
milk products: | - | 990.00000 | |
nut products: | - | - | |
other grains: | - | - | |
poultry: | - | - | |
processed fruits: | - | - | |
processed vegetables: | - | - | |
reconstituted vegetables: | - | - | |
seasonings / flavors: | - | - | |
snack foods: | - | - | |
soft candy: | - | 4020.00000 | |
soups: | - | - | |
sugar substitutes: | - | - | |
sweet sauces: | - | 3300.00000 | |
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
average usage mg/kg | maximum usage mg/kg | ||
Dairy products, excluding products of category 02.0 (01.0): | 20.00000 | 70.00000 | |
Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
Edible ices, including sherbet and sorbet (03.0): | - | - | |
Processed fruit (04.1): | - | - | |
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
Confectionery (05.0): | - | - | |
Chewing gum (05.3): | - | - | |
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
Bakery wares (07.0): | - | - | |
Meat and meat products, including poultry and game (08.0): | - | - | |
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
Eggs and egg products (10.0): | - | - | |
Sweeteners, including honey (11.0): | - | - | |
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | - | - | |
Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 75.00000 | 100.00000 | |
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | - | - | |
Ready-to-eat savouries (15.0): | - | - | |
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - |
European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
European Food Safety Authority (EFSA) reference(s): |
Flavouring Group Evaluation 29 (FGE29)[1] - Substance from the priority list: Vinylbenzene from chemical group 31 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf |
Flavouring Group Evaluation 49, (FGE.49)[1]: Xanthin alkaloids from the Priority list from chemical group 30 View page or View pdf |
Scientific Opinion on Flavouring Group Evaluation 49, Revision 1 (FGE.49Rev1): xanthine alkaloids from the priority list View page or View pdf |
EPI System: View |
ClinicalTrials.gov:search |
Chemical Carcinogenesis Research Information System:Search |
AIDS Citations:Search |
Cancer Citations:Search |
Toxicology Citations:Search |
EPA GENetic TOXicology:Search |
EPA Substance Registry Services (TSCA):83-67-0 |
EPA ACToR:Toxicology Data |
EPA Substance Registry Services (SRS):Registry |
Laboratory Chemical Safety Summary :5429 |
National Institute of Allergy and Infectious Diseases:Data |
WGK Germany:1 |
3,7-dimethylpurine-2,6-dione |
Chemidplus:0000083670 |
EPA/NOAA CAMEO:hazardous materials |
RTECS:XH2275000 for cas# 83-67-0 |