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

2-methyl thiophene
thiophene, 2-methyl-

Supplier Sponsors

Name:2-methylthiophene
CAS Number: 554-14-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-063-0
FDA UNII:7115JAP77A
Nikkaji Web:J6.459I
Beilstein Number:0103734
MDL:MFCD00005451
CoE Number:11631
XlogP3:2.30 (est)
Molecular Weight:98.16782000
Formula:C5 H6 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
No longer supported by Industry (DG SANCO, 2013).
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
FLAVIS Number:15.091 (Old)
DG SANTE Food Flavourings:15.091 2-methylthiophene
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.01300 to 1.02200 @ 25.00 °C.
Pounds per Gallon - (est).: 8.429 to 8.504
Refractive Index:1.51600 to 1.52300 @ 20.00 °C.
Melting Point: -63.00 °C. @ 760.00 mm Hg
Boiling Point: 112.00 °C. @ 760.00 mm Hg
Vapor Pressure:30.964001 mmHg @ 25.00 °C. (est)
Flash Point: 59.00 °F. TCC ( 15.00 °C. )
logP (o/w): 2.330
Soluble in:
 alcohol
 water, 1212 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.01 % solution or less
sulfurous alliaceous onion roasted green
Odor Description:at 0.01 % in propylene glycol. sulfurous alliaceous onion roasted green
Flavor Type: sulfurous
sulfurous roasted green cabbage onion bitter
Taste Description: sulfurous roasted green cabbage onion bitter
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Ambles Nature et Chimie
2-METHYL THIOPHENE
Beijing Lys Chemicals
2-Methylthiophene
BOC Sciences
For experimental / research use only.
2-Methylthiophene
EMD Millipore
For experimental / research use only.
2-Methylthiophene
Jinan Enlighten Chemical Technology(Wutong Aroma )
2-Methyl thiophene Kosherk
Matrix Scientific
For experimental / research use only.
2-Methylthiophene, 98%
Penta International
2-METHYLTHIOPHENE
Santa Cruz Biotechnology
For experimental / research use only.
2-Methylthiophene 98%
Sigma-Aldrich: Aldrich
For experimental / research use only.
2-Methylthiophene 98%
TCI AMERICA
For experimental / research use only.
2-Methylthiophene >97.0%(GC)
Tianjin Danjun International
2-Methyl thiophene
WholeChem
2-Methylthiophene
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 11 - Highly flammable.
R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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-rat LD50 1000 mg/kg
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.

unreported-mammal (species unspecified) LD50 1260 mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.

oral-mouse LD50 1460 mg/kg
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.

oral-rat LD50 3200 mg/kg
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-mouse LC50 11500 mg/m3/2H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982.

 
Safety in Use Information:
Category: flavoring agents
Recommendation for 2-methyl thiophene usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.019 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 78 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
 
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): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
 
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

Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
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
Env. Mutagen Info. Center:Search
EPA Substance Registry Services (TSCA):554-14-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11126
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
2-methylthiophene
Chemidplus:0000554143
RTECS:XM9625000 for cas# 554-14-3
 
References:
 2-methylthiophene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:554-14-3
Pubchem (cid):11126
Pubchem (sid):134976149
Flavornet:554-14-3
 
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
HMDB (The Human Metabolome Database):HMDB33118
FooDB:FDB011118
YMDB (Yeast Metabolome Database):YMDB01462
Export Tariff Code:2934.99.9000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
methyl furfuryl disulfide
FL/FR
coffee
furfuryl mercaptan
FL/FR
sulfurous
methyl mercaptan
FL/FR
onion oil
FL/FR
For Flavor
No flavor group found for these
allyl methyl disulfide
FL
allyl methyl trisulfide
FL
allyl propyl trisulfide
FL
ethyl propyl trisulfide
FL
furfuryl propyl disulfide
FL
S-
methyl thiopropionate
FL
iso
propyl disulfide
FL
thiophene
FL
alliaceous
alliaceous
allyl mercaptan
FL
allyl thiopropionate
FL
1,3-
butane dithiol
FL
cyclopentyl mercaptan
FL
dicyclohexyl disulfide
FL
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
dipropyl trisulfide
FL
ferula assa-foetida gum oil
FL/FR
leek oil
FL
3-
mercapto-2-pentanone
FL
shallot oil
FL
truffle sulfide
FL
coffee
furfuryl mercaptan
FL/FR
methyl furfuryl disulfide
FL/FR
eggy
iso
propyl mercaptan
FL
garlic
allyl methyl sulfide
FL
green
2-
methyl-5-isopropyl pyrazine
FL
green
pepper distillates
FL
meaty
3-
mercapto-2-butanone
FL
(R,S)-2-
mercapto-3-butanol
FL
2-
methyl 3-(methyl thio) furan
FL
onion
methyl propyl disulfide
FL
2-
methyl-1,3-dithiolane
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
sulfurous
methyl ethyl disulfide
FL
methyl mercaptan
FL/FR
onion oil
FL/FR
roasted butanol
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 beef grilled, roasted beef - up to 0.0076 mg/kg
Search PMC Picture
 chicken roasted chicken - trace amount
Search PMC Picture
 coffee
Search PMC Picture
 guava fruit
Search Trop Picture
 papaya fruit - up to 0.1 mg/kg
Search Trop Picture
 shrimp cooked shrimp - 0.0009 mg/kg
Search PMC Picture
 whiskey - up to 0.0073 mg/kg
Search Picture
 
Synonyms:
alpha-methyl thiophene
2-methylthiophene
 thiophene, 2-methyl-
 

Articles:

US Patents:3,931,166 - Certain 2,5-dimethyl-3-thiopyrazines
PubMed:High-intensity ultrasound production of Maillard reaction flavor compounds in a cysteine-xylose model system.
PubMed:Mixed-metal chalcogenide tetrahedral clusters with an exo-polyhedral metal fragment.
PubMed:Green synthesis and anti-inflammatory studies of a series of 1,1-bis(heteroaryl)alkane derivatives.
PubMed:Product ion distributions for the reactions of NO(+) with some physiologically significant volatile organosulfur and organoselenium compounds obtained using a selective reagent ionization time-of-flight mass spectrometer.
PubMed:Structural, spectroscopic, and electrochemical properties of tri- and tetradentate N3 and N3S copper complexes with mixed benzimidazole/thioether donors.
PubMed:Mechanisms for the reaction of thiophene and methylthiophene with singlet and triplet molecular oxygen.
PubMed:A mechanistic study of the 2-thienylmethyl + HO2 radical recombination reaction.
PubMed:Metabolomic approach for determination of key volatile compounds related to beef flavor in glutathione-Maillard reaction products.
PubMed:Practical preparation of ethyl 2-methylthiophene-3-carboxylate.
PubMed:Effects of lard on the formation of volatiles from the Maillard reaction of cysteine with xylose.
PubMed:RuCl₃·3H₂O catalyzed reactions: facile synthesis of bis(indolyl)methanes under mild conditions.
PubMed:Pyrolysis mechanisms of thiophene and methylthiophene in asphaltenes.
PubMed:On-line measurement of oxidative degradation kinetics for trace gasoline contaminants in aqueous solutions and natural water by membrane introduction tandem mass spectrometry.
PubMed:Biodesulfurization of dibenzothiophene by a newly isolated Rhodococcus erythropolis strain.
PubMed:Diastereoselective domino reactions of chiral 2-substituted 1-(2',2',3',3'-tetramethylcyclopropyl)-alkan-1-ols under Friedel-Crafts conditions.
PubMed:A computational study of photochemical isomerization reactions of thiophenes.
PubMed:Selectivity in the oxidative addition of C-S bonds of substituted thiophenes to the (C5Me5)Rh(PMe3) fragment: a comparison of theory with experiment.
PubMed:Highly diastereoselective Friedel-Crafts alkylation reactions via chiral alpha-functionalized benzylic carbocations.
PubMed:[Determination and distribution of sulfur compounds in coked gasoline by gas chromatography-sulfur chemiluminescence detection].
PubMed:Aquasonolysis of thiophene and its derivatives.
PubMed:[Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminescence detector].
PubMed:Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. laciniatus L.) blackberries.
PubMed:Thiophenes as traps for benzyne. 3. Diaryl sulfides and the role of dipolar intermediates.
PubMed:One-pot synthesis of C-glycosylic compounds (C-glycosides) from D-glucal, p-tolylsulfenyl chloride and aromatic/heteroaromatic compounds in the presence of Lewis acids.
PubMed:Lewis Acid Catalysis in the Oxidative Cycloaddition of Thiophenes(1).
PubMed:Antioxidative activities of heterocyclic compounds formed in brewed coffee.
PubMed:Surface Enhanced Raman Spectroscopic Study of Isomeric Methylthiophenes in Silver Colloid.
PubMed:Fabrication of conducting polymer interconnects.
 
Notes:
Maillard product; present in roast beef and coffee aromas
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