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benzothiazole
1-thia-3-azaindene

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Flavor Demo Formulas
Name:1,3-benzothiazole
CAS Number: 95-16-9Picture of molecule3D/inchi
Other:128366-28-9
ECHA EINECS - REACH Pre-Reg:202-396-2
FDA UNII:G5BW2593EP
Nikkaji Web:J40.177C
Beilstein Number:0109468
MDL:MFCD00005775
CoE Number:11594
XlogP3:2.00 (est)
Molecular Weight:135.18885000
Formula:C7 H5 N S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1040 benzothiazole
FLAVIS Number:15.016 (Old)
DG SANTE Food Flavourings:15.016 benzothiazole
FEMA Number:3256 benzothiazole
FDA Mainterm: BENZOTHIAZOLE
 
Physical Properties:
Appearance:yellow to brown clear liquid (est)
Assay: 96.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.24600 to 1.25100 @ 20.00 °C.
Pounds per Gallon - (est).: 10.380 to 10.422
Refractive Index:1.63900 to 1.64500 @ 20.00 °C.
Melting Point: 2.00 °C. @ 760.00 mm Hg
Boiling Point: 231.00 to 233.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.014000 mm/Hg @ 25.00 °C.
Vapor Density:4.66 ( Air = 1 )
Flash Point:> 230.00 °F. TCC ( > 110.00 °C. )
logP (o/w): 2.010
Soluble in:
 acetone
 alcohol
 carbon disulfide
 water, 4300 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous rubbery vegetable cooked nutty coffee meaty
Odor Description:at 0.10 % in propylene glycol. sulfury rubbery vegetable cooked nutty coffee meat
sulfurous rubbery vegetable cooked brown nutty coffee meaty
Odor Description:Sulfureous, rubbery, vegetative, cooked, brown, nutty, coffee-like and meaty
Mosciano, Gerard P&F 19, No. 3, 51, (1994)
Flavor Type: meaty
meaty vegetable brown cooked beefy coffee
Taste Description: at 3.00 ppm. Meaty, vegetative, brown, cooked, beefy and coffee-like
Mosciano, Gerard P&F 19, No. 3, 51, (1994)
Odor and/or flavor descriptions from others (if found).
Pell Wall Perfumes
Benzothiazole
Odor Description:Sulphurous, rubbery, vegetable, cooked, nutty, coffee-like, meaty
One of the extremely powerful ingredients, best thought of in the same way as the pyrazines. Tiny traces can be used to add realism to fruity accords and to fruity florals, giving an authentic ripness not obtainable without the characteristic sulphur note. Must be used with caution though or it can easily ruin a blend.
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Anhui Suzhou Jinli Aromatic Chemicals
Benzo Thiazole
Odor: quinoline , rubber, vegetable
Beijing Lys Chemicals
Benzo thiazole
BOC Sciences
For experimental / research use only.
Benzothiazole
EMD Millipore
For experimental / research use only.
Benzothiazole
FCI SAS
BENZOTHIAZOLE
Odor: Like quinoline odor, rubber, vegetable
Jinan Enlighten Chemical Technology(Wutong Aroma )
Benzo thiazole, Kosherk
Lluch Essence
BENZOTHIAZOLE 96%
Odor: RUBBERY
M&U International
BENZO THIAZOLE, Kosher
Parchem
benzothiazole
Pell Wall Perfumes
Benzothiazole
Odor: Sulphurous, rubbery, vegetable, cooked, nutty, coffee-like, meaty
Use: One of the extremely powerful ingredients, best thought of in the same way as the pyrazines. Tiny traces can be used to add realism to fruity accords and to fruity florals, giving an authentic ripness not obtainable without the characteristic sulphur note. Must be used with caution though or it can easily ruin a blend.
Penta International
BENZOTHIAZOLE, Kosher
Sigma-Aldrich
Benzothiazole, ≥96%, FG
Certified Food Grade Products
Sunaux International
Benzo Thiazole
Synerzine
Benzothiazole
TCI AMERICA
For experimental / research use only.
Benzothiazole >96.0%(GC)
Tengzhou Xiang Yuan Aroma Chemicals
Benzothiazole
 
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
 
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
 average usual ppmaverage 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
NLM Hazardous Substances Data Bank:Search
Chemical Carcinogenesis Research Information System:Search
Cancer Citations:Search
Toxicology Citations:Search
Env. Mutagen Info. Center:Search
NLM Developmental and Reproductive Toxicity: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
 
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 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
Haz-Map:View
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
methyl furfuryl disulfide
FL/FR
chocolate
2,6-
dimethyl pyrazine
FL/FR
2,5-
dimethyl pyrazine
FL/FR
fruity
3-
methyl-2-butenal
FL/FR
tropical thiazole
FL/FR
meaty
sulfurol
FL/FR
sulfuryl acetate
FL/FR
nutty
2-
acetyl-3-methyl pyrazine
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
2,4,5-
trimethyl oxazole
FL/FR
roasted
trigonella foenum-graecum seed oil CO2 extract
FL/FR
sulfurous
methyl 3-(methyl thio) propionate
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
For Flavor
No flavor group found for these
benzyl methyl sulfide
FL
iso
butyl mercaptan
FL
diisopropyl sulfide
FL
1-(3-
hydroxy-5-methyl-2-thienyl) ethanone
FL
4-
methoxybenzoyl oxyacetic acid
FL
sodium methoxybenzoyl oxyacetate
FL
2,4-
dimethyl-3-oxazoline
FL
1-(2-
thienyl) butanone
FL
alliaceous
alliaceous
dimethyl trisulfide
FL/FR
2-
methyl thioacetaldehyde
FL
tropical thiazole
FL/FR
burnt
2,4,5-
trimethyl oxazole
FL/FR
chemical
2,5-
dimethyl furan
FL
coffee
2,4-
dimethyl thiazole
FL
methyl furfuryl disulfide
FL/FR
fruity
3-
methyl-2-butenal
FL/FR
green
4-
methyl thiazole
FL
meaty
2,6-
dimethyl thiophenol
FL
3-
mercapto-2-butanone
FL
2-
methyl 3-(methyl thio) furan
FL
2-
methyl-3-tetrahydrofuran thiol
FL
phenyl mercaptan
FL
2-
pyridinyl methane thiol
FL
sulfurol
FL/FR
sulfuryl acetate
FL/FR
musty
2,5-
dimethyl pyrazine
FL/FR
nutty
2-
acetyl-3-methyl pyrazine
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
nutty thiazole
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
gluconyl ethanolamine
FL
lactoyl ethanolamine phosphate
FL
trigonella foenum-graecum seed oil CO2 extract
FL/FR
sulfurous
methyl 2-methyl-3-furyl disulfide
FL
3-
methyl-2-butane thiol
FL
2-
naphthyl mercaptan
FL
potato butanone
FL
vegetable
1-
furfuryl pyrrole
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
 
Potential Uses:
FLcaramel
 chocolate cocoa
FLcoffee
FLgarlic
 meat
FLonion
FLpotato
FLtomato
 
Occurrence (nature, food, other):note
 asparagus
Search Trop Picture
 cassie absolute @ trace%
Data GC Search Trop Picture
 cichorium intybus l. root extract @ trace%
Data GC Search Trop Picture
 cocoa
Search Trop Picture
 cranberry fruit
Search Trop Picture
 guava fruit
Search Trop Picture
 mango fruit
Search Trop Picture
 mangrove bark red oil cuba @ 0.10%
Data GC Search Trop Picture
 persea americana mill. fruit oil cuba @ trace%
Data GC Search Trop Picture
 persimmon american persimmon fruit
Search Trop Picture
 potato plant
Search Trop Picture
 safflower flower
Search Trop Picture
 safflower leaf
Search Trop Picture
 star fruit oil cuba @ trace%
Data GC Search Trop Picture
 tea leaf
Search Trop Picture
 ulva rigida oil greece @ 2.90%
Data GC Search PMC Picture
 whiskey malt whiskey
Search PMC Picture
 
Synonyms:
 benzo thiazole
 benzo[d]thiazole
 benzosulfonazole
1,3-benzothiazol
1,3-benzothiazole
1-thia-3-azaindene
 vangard BT
 

Articles:

PubMed:Chrysin-benzothiazole conjugates as antioxidant and anticancer agents.
PubMed:New synthesis and biological evaluation of benzothiazole derivates as antifungal agents.
PubMed:Benzotriazoles and benzothiazoles in human urine from several countries: a perspective on occurrence, biotransformation, and human exposure.
PubMed:Development and application of an LC-MS method to determine possible migration of mercaptobenzothiazole, benzothiazole and related vulcanization residues from rubber used in contact with food and drink.
PubMed:Microbiological and physicochemical analysis of pumpkin juice fermentation by the basidiomycetous fungus Ganoderma lucidum.
PubMed:Analysis of benzothiazole in Italian wines using headspace solid-phase microextraction and gas chromatography-mass spectrometry.
PubMed:Discovery of benzothiazole derivatives as efficacious and enterocyte-specific MTP inhibitors.
PubMed:Effects of benzothiazole on the xenobiotic metabolizing enzymes and metabolism of acetaminophen.
PubMed:Thioflavin T effect in diabetic Wistar rats: reporting the antihyperglycemic property of an amyloid probing dye.
PubMed:Riluzole as a neuroprotective drug for spinal cord injury: from bench to bedside.
PubMed:Elucidation of key aroma compounds in traditional dry fermented sausages using different extraction techniques.
PubMed:Access to a new class of biologically active quinoline based 1,2,4-triazoles.
PubMed:Riluzole for acute traumatic spinal cord injury: a promising neuroprotective treatment strategy.
PubMed:Determination of sulfur and nitrogen compounds during the processing of dry fermented sausages and their relation to amino acid generation.
PubMed:Removal of the 2-mercaptobenotiazole from model wastewater by ozonation.
PubMed:Discovery of the highly potent fluoroquinolone-based benzothiazolyl-4-thiazolidinone hybrids as antibacterials.
PubMed:Safety, tolerability, and pharmacokinetics of KNS-760704 (dexpramipexole) in healthy adult subjects.
PubMed:Evolution of Volatile Sulfur Compounds during Wine Fermentation.
PubMed:Identification of volatile markers in potato brown rot and ring rot by combined GC-MS and PTR-MS techniques: study on in vitro and in vivo samples.
PubMed:Chemical analysis and genotoxicological safety assessment of paper and paperboard used for food packaging.
PubMed:Isolation and characterization of new p-Terphenyls with antifungal, antibacterial, and antioxidant activities from halophilic actinomycete Nocardiopsis gilva YIM 90087.
PubMed:Multivariate analysis of volatile compounds detected by headspace solid-phase microextraction/gas chromatography: A tool for sensory classification of cork stoppers.
PubMed:Variation of some fermentative sulfur compounds in Italian "millesime" classic sparkling wines during aging and storage on lees.
PubMed:Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.
PubMed:Apoptosis induced by 2-acetyl-3-(6-methoxybenzothiazo)-2-yl-amino-acrylonitrile in human leukemia cells involves ROS-mitochondrial mediated death signaling and activation of p38 MAPK.
PubMed:Aging effects and grape variety dependence on the content of sulfur volatiles in wine.
PubMed:Design, synthesis, and fungicidal activities of new strobilurin derivatives.
PubMed:Effects of coffee components on the response of GABA(A) receptors expressed in Xenopus oocytes.
PubMed:Volatile components of the cyanobacterium Oscillatoria perornata (Skuja).
 
Notes:
Isol. from cranberries Benzothiazole is a colorless, slightly viscous liquid with a melting point of 2 C, and a boiling point of 227-228 C. The density of benzothiazole is 1.238 g/ml (25 C). It is a heterocyclic organic compound. Benzothiazole has no household use. It is used in industry and research.
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