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

3-methyl thiophene
thiophene, 3-methyl-

Sponsors

Name:3-methylthiophene
CAS Number: 616-44-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:210-482-6
Nikkaji Web:J37.034G
Beilstein Number:0001300
MDL:MFCD00005470
CoE Number:11632
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:15.092 (Old)
DG SANTE Food Flavourings:15.092 3-methylthiophene
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.01800 to 1.02400 @ 25.00 °C.
Pounds per Gallon - (est).: 8.471 to 8.521
Refractive Index:1.51400 to 1.52000 @ 20.00 °C.
Melting Point: -69.00 °C. @ 760.00 mm Hg
Boiling Point: 115.00 °C. @ 760.00 mm Hg
Boiling Point: 114.00 °C. @ 738.00 mm Hg
Vapor Pressure:23.782000 mm/Hg @ 25.00 °C. (est)
Flash Point: 52.00 °F. TCC ( 11.11 °C. )
logP (o/w): 2.340
Soluble in:
 alcohol
 water, 1188 mg/L @ 25 °C (est)
 water, 400 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Flavor Type: fatty
fatty winey
Taste Description: fatty winey
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
3-Methyl thiophene
Penta International
3-METHYLTHIOPHENE
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Methylthiophene 98%
TCI AMERICA
For experimental / research use only.
3-Methylthiophene >98.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 11 - Highly flammable.
R 20/22 - Harmful by inhalation and if swallowed.
S 02 - Keep out of the reach of children.
S 07 - Keep container tightly closed.
S 16 - Keep away from sources of ignition - No Smoking.
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 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
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:
unreported-mammal (species unspecified) LD50 1600 mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.

oral-mouse LD50 1800 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-mammal (species unspecified) LC50 18000 mg/m3
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.

inhalation-mouse LC50 18000 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 3-methyl thiophene usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (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):616-44-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12024
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
3-methylthiophene
Chemidplus:0000616444
RTECS:XM9800000 for cas# 616-44-4
 
References:
 3-methylthiophene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:616-44-4
Pubchem (cid):12024
Pubchem (sid):134977870
 
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):HMDB33119
FooDB:FDB011119
Export Tariff Code:2934.99.9000
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
 coffee roasted coffee
Search PMC Picture
 guava fruit
Search Trop Picture
 papaya fruit - up to 0.01 mg/kg
Search Trop Picture
 
Synonyms:
beta-methyl thiophene
3-methylthiophene
 thiophene, 3-methyl-
3-thiotolene
 

Articles:

US Patents:3,931,166 - Certain 2,5-dimethyl-3-thiopyrazines
PubMed:Electro-responsively reversible transition of polythiophene films from superhydrophobicity to superhydrophilicity.
PubMed:Red, green, blue (RGB) electrochromic fibers for the new smart color change fabrics.
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:Construction and performance characteristics of polymeric membrane electrode and coated graphite electrode for the selective determination of Fe³⁺ ion.
PubMed:Theoretical study of torsional disorder in poly(3-alkylthiophene) single chains: intramolecular charge-transfer character and implications for photovoltaic properties.
PubMed:Bioelectrocatalytic O(2) reduction with a laccase-bearing poly(3-methylthiophene) film based on direct electron transfer from the polymer to laccase.
PubMed:Poly(3-methylthiophene)/graphene composite: in-situ synthesis and its electrochemical characterization.
PubMed:Surface-initiated poly(3-methylthiophene) as a hole-transport layer for polymer solar cells with high performance.
PubMed:Synthesis and evaluation of in vitro bioactivity for vesicular acetylcholine transporter inhibitors containing two carbonyl groups.
PubMed:Development of novel molecularly imprinted solid-phase microextraction fibers and their application for the determination of antibiotic drugs in biological samples by SPME-LC/MS(n).
PubMed:Site-controlled application of electric potential on a conducting polymer "canvas".
PubMed:Surface-initiated synthesis of poly(3-methylthiophene) from indium tin oxide and its electrochemical properties.
PubMed:Effects of ultraviolet light and ultrasound on microbial quality and aroma-active components of milk.
PubMed:Electrochemically selective determination of dopamine in the presence of ascorbic and uric acids on the surface of the modified Nafion/single wall carbon nanotube/poly(3-methylthiophene) glassy carbon electrodes.
PubMed:Surface-confined nickel mediated cross-coupling reactions: characterization of initiator environment in Kumada catalyst-transfer polycondensation.
PubMed:Poly(3-alkylthiophenes): new sorption materials for solid phase microextraction of drugs isolated from human plasma.
PubMed:Effects of lard on the formation of volatiles from the Maillard reaction of cysteine with xylose.
PubMed:Gradient doping of conducting polymer films by means of bipolar electrochemistry.
PubMed:DNA detection using a light-emitting polymer single nanowire.
PubMed:Pyrolysis mechanisms of thiophene and methylthiophene in asphaltenes.
PubMed:A protecting group-free synthesis of deazathiamine: a step toward inhibitor design.
PubMed:Reduction and oxidation doping kinetics of an electropolymerized donor-acceptor low-bandgap conjugated copolymer.
PubMed:Light-emitting color barcode nanowires using polymers: nanoscale optical characteristics.
PubMed:Investigation of the aroma-active compounds formed in the maillard reaction between glutathione and reducing sugars.
PubMed:Poly(3-methylthiophene)/palladium sub-micro-modified sensor electrode. Part II: Voltammetric and EIS studies, and analysis of catecholamine neurotransmitters, ascorbic acid and acetaminophen.
PubMed:Photoluminescence characteristics for hybrid nanotubes of light emitting poly(3-methylthiophene) coated with copper: fluorescence effect.
PubMed:In situ ESR/UV-vis-NIR and ATR-FTIR spectroelectrochemical studies on the p-doping of copolymers of 3-methylthiophene and 3-hexylthiophene.
PubMed:Prediction of sensory properties of Brazilian Arabica roasted coffees by headspace solid phase microextraction-gas chromatography and partial least squares.
PubMed:Sensitive determination of dopamine and uric acid by the use of a glassy carbon electrode modified with poly(3-methylthiophene)/gold nanoparticle composites.
PubMed:Voltammetric determination of trace mercury at a sonogel-carbon electrode modified with poly-3-methylthiophene.
PubMed:Voltammetric detection of sulfonamides at a poly(3-methylthiophene) electrode.
PubMed:Conducting polymer ion sensor electrodes-III. Potentiometric sulfide ion selective electrode.
PubMed:Investigation and comparison of the electrochemical behavior of some organic and biological molecules at various conducting polymer electrodes.
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:Development of potential manufacturing routes for substituted thiophenes--preparation of halogenated 2-thiophenecarboxylic acid derivatives as building blocks for a new family of 2,6-dihaloaryl 1,2,4-triazole insecticides.
PubMed:[Determination and distribution of sulfur compounds in coked gasoline by gas chromatography-sulfur chemiluminescence detection].
PubMed:Highly selective 5-substitution of 3-methylthiophene via directed lithiation.
PubMed:DNA minor-groove recognition by 3-methylthiophene/pyrrole pair.
PubMed:Electrochemistry of conductive polymers 39. Contacts between conducting polymers and noble metal nanoparticles studied by current-sensing atomic force microscopy.
PubMed:Development of a novel environmentally friendly electropolymerization of water-insoluble monomers in aqueous electrolytes using acoustic emulsification.
PubMed:Microbial imprinted polypyrrole/poly(3-methylthiophene) composite films for the detection of Bacillus endospores.
PubMed:3-methylthiophene self-assembled monolayers on planar and nanoparticle Au surfaces.
PubMed:Electrochemical performance of 8-hydroxy-2'-deoxyguanosine and its detection at poly(3-methylthiophene) modified glassy carbon electrode.
PubMed:Highly selective and sensitive determination of dopamine using a Nafion/carbon nanotubes coated poly(3-methylthiophene) modified electrode.
PubMed:A novel electrochemical synthesis of poly-3-methylthiophene-gamma-cyclodextrin film Application for the analysis of chlorpromazine and some neurotransmitters.
PubMed:[Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminescence detector].
PubMed:Electrochemically deposited poly(3-methylthiophene) performance in single layer photovoltaic devices.
PubMed:Solid-state supramolecular organization, established directly from powder diffraction data, and photoluminescence efficiency of rigid-core oligothiophene-S,S-dioxides.
PubMed:All-solid-state calcium solvent polymeric membrane electrode for low-level concentration measurements.
PubMed:Isolation and characterization of thermophilic benzothiophene-degrading Mycobacterium sp.
PubMed:Polymer modified electrodes for the reversible oxidation-reduction of NAD+/NADH for use within amperometric biosensors.
PubMed:The problem of uniqueness of fit for viscoelastic films on thickness-shear mode resonator surfaces.
PubMed:Determination of sulphur compounds in beer using headspace solid-phase microextraction and gas chromatographic analysis with pulsed flame photometric detection.
PubMed:Surface Enhanced Raman Spectroscopic Study of Isomeric Methylthiophenes in Silver Colloid.
PubMed:Potentiometric response of conducting polymer electrodes for oxygen in neutral aqueous solutions.
PubMed:Thermal-history-dependent transition in pressed pellets of ClO4--doped poly(3-methylthiophene).
PubMed:Fabrication of conducting polymer interconnects.
PubMed:Potentiometric response of poly(3-octylthiophene), poly(3-methylthiophene) and polythiophene in aqueous solutions.
PubMed:Electrochemistry and detection of some organic and biological molecules at conducting poly(3-methylthiophene) electrodes.
PubMed:Highly stable voltammetric measurements of phenolic compounds at poly(3-methylthiophene)-coated glassy carbon electrodes.
PubMed:Bipolarons in poly(3-methylthiophene): Spectroscopic, magnetic, and electrochemical measurements.
PubMed:Evolution upon doping of the pi and sigma bands of poly-(3-methylthiophene) grafted on Pt electrodes as studied by near-edge x-ray-absorption fine-structure spectroscopy.
PubMed:Evidence of intrinsic extended pi -bonding band and metalliclike behavior in undoped and doped electropolymerized poly(3-methylthiophene) films.
PubMed:Toxicity-distribution relationships among 3-alkylfurans in mouse liver and kidney.
PubMed:Toxicity-distribution relationships among 3-alkylfurans in the mouse lung.
PubMed:Metal substitutions incarbonic anhydrase: a halide ion probe study.
 
Notes:
Maillard product, present in roast coffee aroma
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