EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

2-methyl benzothiazole
benzothiazole, 2-methyl-

Supplier Sponsors

Name:2-methyl-1,3-benzothiazole
CAS Number: 120-75-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:204-423-3
FDA UNII: 7LX1XE6H8W
Nikkaji Web:J37.318D
Beilstein Number:0112427
MDL:MFCD00005794
XlogP3:3.00 (est)
Molecular Weight:149.21579000
Formula:C8 H7 N S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
Substance not supported by Industry (EFFA, 2009c). No longer supported by Industry (EFSA, 2011).
Category:flavoring 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
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.17300 to 1.17900 @ 25.00 °C.
Pounds per Gallon - (est).: 9.761 to 9.810
Refractive Index:1.61200 to 1.61800 @ 20.00 °C.
Melting Point: 12.00 to 14.00 °C. @ 760.00 mm Hg
Boiling Point: 238.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.067000 mmHg @ 25.00 °C. (est)
Flash Point: 216.00 °F. TCC ( 102.22 °C. )
logP (o/w): 2.224 (est)
Soluble in:
 alcohol
 water, 366.3 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-Methylbenzothiazole
Charkit Chemical
METHYLBENZOTHIAZOLE, 2-
EMD Millipore
For experimental / research use only.
2-Methylbenzothiazole
sds
Santa Cruz Biotechnology
For experimental / research use only.
2-Methylbenzothiazole
Sigma-Aldrich: Aldrich
For experimental / research use only.
2-Methylbenzothiazole 99%
sds
TCI AMERICA
For experimental / research use only.
2-Methylbenzothiazole >98.0%(GC)
sds
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
S 01/02 - Keep locked up and 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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:
intraperitoneal-mouse LD50 300 mg/kg
National Technical Information Service. Vol. AD277-689

intravenous-mouse LD50 105 mg/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
flavoring agents
Recommendation for 2-methyl benzothiazole usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0085 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 160 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
 
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/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.200001.00000
Edible ices, including sherbet and sorbet (03.0): 0.400002.00000
Processed fruit (04.1): 0.300001.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.400002.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.200001.00000
Bakery wares (07.0): 0.400002.00000
Meat and meat products, including poultry and game (08.0): 0.100000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.40000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.200001.00000
Foodstuffs intended for particular nutritional uses (13.0): 0.400002.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.400002.00000
Ready-to-eat savouries (15.0): 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.200001.00000
 
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

Flavouring Group Evaluation 93 (FGE.93): Consideration of sulphur heterocyclic evaluated by JECFA (68th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl evaluated by EFSA in FGE.21Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 2 (FGE.21Rev2): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30.
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 3 (FGE.21Rev3): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
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 21, Revision 5 (FGE.21Rev5): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
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):120-75-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8446
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-methyl-1,3-benzothiazole
Chemidplus:0000120752
RTECS:DL5600000 for cas# 120-75-2
 
References:
 2-methyl-1,3-benzothiazole
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:120-75-2
Pubchem (cid):8446
Pubchem (sid):134975209
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB33001
FooDB:FDB010990
Export Tariff Code:2930.90.2900
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 mustard
Search PMC Picture
 tea leaf
Search Trop Picture
 
Synonyms:
 benzothiazole, 2-methyl-
2-methybenzothiazole
2-methyl-1,3-benzothiazole
 methyl-2 benzothiazole
2-methyl-4,5-benzothiazole
2-methylbenzo[d]thiazole
2-methylbenzothiazole
 

Articles:

PubMed:Novel Ru(III) Complexes with Some Benzothiazole Derivatives: Synthesis, Physicochemical and Pharmacological Investigations.
PubMed:Application of the SOS/umu test and high-content in vitro micronucleus test to determine genotoxicity and cytotoxicity of nine benzothiazoles.
PubMed:Efficient Cu-catalyzed base-free C-S coupling under conventional and microwave heating. A simple access to S-heterocycles and sulfides.
PubMed:Simultaneous determination of benzotriazole and benzothiazole derivatives in aqueous matrices by mixed-mode solid-phase extraction followed by liquid chromatography–tandem mass spectrometry.
PubMed:New conjugated benzothiazole-N-oxides: synthesis and biological activity.
PubMed:Searching for new cures for tuberculosis: design, synthesis, and biological evaluation of 2-methylbenzothiazoles.
PubMed:The synthesis and the solvent and substituent effect on the spectroscopic characteristic of 3-ethyl-2-(p-substitued styryl)benzothiazolium iodides.
PubMed:catena-Poly[[2-methyl-1,3-benzothiazole-N)mercury(II)]-di-mu-chloro].
PubMed:Bis[(E)-2-(2,4-dichloro-5-nitrostyryl)-1,3-benzothiazole] hydrate.
PubMed:Antileishmanial action of organometallic complexes of Pt(II) and Rh(I).
PubMed:The binding to oxidised cytochromes P-450 and inhibition of mixed-function oxidases by aryl-substituted benzimidazoles and related compounds.
PubMed:[ON SOME DERIVATIVES OF 2-METHYLBENZOTHIAZOLE. II].
PubMed:[ON SOME 2-METHYLBENZOTHIAZOLE DERIVATIVES. I].
 
Notes:
Known as an aroma constit. of tea leaves
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