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benzothiazole
General Material Information
| Preferred name | benzothiazole |
| Trivial Name | Benzothiazole |
| Short Description | 1-thia-3-azaindene |
| Formula | C7 H5 N S |
| CAS Number | 95-16-9 |
| Deleted CAS Number | 128366-28-9 |
| FEMA Number | 3256 |
| Flavis Number | 15.016 |
| ECHA Number | 202-396-2 |
| FDA UNII | G5BW2593EP |
| Nikkaji Number | J40.177C |
| Beilstein Number | 0109468 |
| MDL | MFCD00005775 |
| COE Number | 11594 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1040 benzothiazole |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 95-16-9 ; BENZOTHIAZOLE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 1,3-benzothiazole | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 95-16-9 |
| Pubchem (cid): | 7222 |
| Pubchem (sid): | 134971594 |
| Flavornet: | 95-16-9 |
| Pherobase: | View |
Other Information
| (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 |
| UM BBD: | Search |
| HMDB (The Human Metabolome Database): | HMDB32930 |
| FooDB: | FDB010915 |
| YMDB (Yeast Metabolome Database): | YMDB01432 |
| Export Tariff Code: | 2934.20.8000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 135.18884277344 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 10.38 to 10.422 |
| Refractive Index | 1.639 to 1.645 @ 20 °C |
| Boiling Point | 231 to 233°C @ 760 mm Hg |
| Vapor Pressure | 0.014 mmHg @ 25 °C |
| Vapor Density | 4.66 |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 2.01 |
| Solubility | |
| acetone | Yes |
| alcohol | Yes |
| carbon disulfide | Yes |
| water, 4300 mg/L @ 25 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Sulfurous | |
| sulfurous, rubbery, vegetable, cooked, nutty, coffee, meaty, brown | |
| General comment | At 0.10 % in propylene glycol. sulfury rubbery vegetable cooked nutty coffee meat |
| Mosciano, Gerard P&F 19, No. 3, 51, (1994) | Sulfureous, rubbery, vegetative, cooked, brown, nutty, coffee-like and meaty |
| Flavor Type: Meaty | |
| meaty, vegetable, brown, cooked, beefy, coffee | |
| Mosciano, Gerard P&F 19, No. 3, 51, (1994) | At 3.00 ppm. Meaty, vegetative, brown, cooked, beefy and coffee-like |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Caramel , Chocolate cocoa , Coffee , Garlic , Meat , Onion , Potato , Tomato |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 02 - Risk of explosion by shock, friction, fire or other sources of ignition. R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R 23 - Toxic by inhalation. R 26 - Very toxic by inhalation. R 36/37/38 - Irritating to eyes, respiratory system, and skin. R 36/37/38 - Irritating to eyes, respiratory system, and skin. | |
| 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: | |
| gavage-mouse LD50 [sex: M,F] 900 mg/kg (Moran et al., 1980) oral-rat LD50 [sex: M,F] 380 mg/kg (Birch, 1976a) gavage-rat LD50 [sex: M,F] 492 mg/kg (Younger, 1964) gavage-rat LD50 [sex: M,F] 479 mg/kg (Reddy & Mayhew, 1992) oral-rat LD50 [sex: M,F] M:257 F:177 mg/kg (Loeser, 1982a) intravenous-cat LDLo 100 mg/kg VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932. intraperitoneal-mouse LD50 100 mg/kg National Technical Information Service. Vol. AD277-689 intravenous-mouse LD50 95 mg/kg Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952. oral-mouse LD50 900 mg/kg Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. unreported-mouse LD50 310 mg/kg Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 9(12), Pg. 11, 1975. oral-rat LD50 380 mg/kg LIVER: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI BEHAVIORAL: FOOD INTAKE (ANIMAL) National Technical Information Service. Vol. OTS0534825 intraperitoneal-rat LDLo 1000 mg/kg Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932. intravenous-rat LDLo 200 mg/kg BEHAVIORAL: IRRITABILITY VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932. | |
| Dermal Toxicity: | |
| skin-rabbit LDLo 200 mg/kg LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI BEHAVIORAL: FOOD INTAKE (ANIMAL) LIVER: OTHER CHANGES National Technical Information Service. Vol. OTS0534825 | |
| Inhalation Toxicity: | |
| inhalation-rat LC > 1400 mg/m3/6H United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-0987S | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.20 (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: 5 | |||
| Click here to view publication 5 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.50000 | |
| beverages(nonalcoholic): | - | 0.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 0.50000 | |
| hard candy: | - | 0.50000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 0.50000 | |
| milk products: | - | 0.50000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 0.50000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| 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 21: Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30. (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 76, (FGE.76)[1] - Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29, miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30 View page or View pdf |
| Scientific Opinion on the safety and efficacy of thiazoles, thiophene, thiazoline and thienyl derivatives (chemical group 29): 3-acetyl-2,5-dimethylthiophene when used as a flavouring for all animal species View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 21, Revision 4 (FGE.21Rev4): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 76, Revision 1 (FGE.76Rev1): Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 and miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21Rev3 View page or View pdf |
| Safety and efficacy of thiazoles, thiophene and thiazoline belonging to chemical group 29 when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):95-16-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7222 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 1,3-benzothiazole |
| Chemidplus:0000095169 |
| RTECS:DL0875000 for cas# 95-16-9 |