3-methyl thiophene
thiophene, 3-methyl-
Maillard product, present in roast coffee aroma
  • Beijing Lys Chemicals
    • Beijing Lys Chemicals Co, LTD.
      From Grams to Tons
      Fine chemical high-tech company which contains R&D, production, and sales.
      BEIJING LYS CHEMICALS CO, LTD, established in 2004, is a fine chemical high-tech company which contains R&D, production, and sales. We mainly engaged in export and technology development of flavor and fragrance materials and pharmaceutical intermediates. We have nearly 500 kinds of products, from grams to tons, exported to USA, Europe, South Asia and etc. And we custom manufacture new products according to customers’ needs, and serve good quality products and service. Our goal is to become a fine chemical enterprise which could provide special products and services.
      Email: Mr. Jia
      Email: Mr. Guo
      Voice: 86-10-68418738
      Fax: 86-10-68418739
      Mr. Guo86-10-68483445
      Mr. Guo86-10-68418739
      10524 3-Methyl thiophene
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
      US Email: Technical Services
      US Email: Sales
      US Voice: (973) 740-2300
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      13-71300 3-METHYLTHIOPHENE
      Moving Your Chemistry Forward
      We continuously strive to advance our technology.
      Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 60 years of synthesis experience and multi-purpose plants enable TCI to offer more than 27,000 products as well as custom synthesis. TCI established overseas facilities in North America, Europe, China and India to serve customers worldwide.
      Email: Sales
      US Email: Sales
      Email: Global Business
      Voice: +81-3-5640-8878
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      Tokyo Fax:03-5640-8865
      M0440 3-Methylthiophene >98.0%(GC)
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3-methylthiophene (Click)
CAS Number: 616-44-4Picture of molecule
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
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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:
 water, 1188 mg/L @ 25 °C (est)
 water, 400 mg/L @ 25 °C (exp)
Insoluble in:
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Organoleptic Properties:
Flavor Type: fatty
 fatty  winey  
Taste Description:
fatty winey
Odor and/or flavor descriptions from others (if found).
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Cosmetic Information:
None found
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Beijing Lys Chemicals
3-Methyl thiophene
Penta International
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Methylthiophene 98%
For experimental / research use only.
3-Methylthiophene >98.0%(GC)
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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
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.

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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
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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
Chemidplus: 0000616444
RTECS: XM9800000 for cas# 616-44-4
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NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 616-44-4
Pubchem (cid): 12024
Pubchem (sid): 134977870
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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
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Potential Blenders and core components note
None Found
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Potential Uses:
None Found
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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
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beta-methyl thiophene
 thiophene, 3-methyl-
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US Patents: 3,931,166 - Certain 2,5-dimethyl-3-thiopyrazines
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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.
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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.
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PubMed: Pyrolysis mechanisms of thiophene and methylthiophene in asphaltenes.
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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.
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PubMed: DNA minor-groove recognition by 3-methylthiophene/pyrrole pair.
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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.
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PubMed: Thermal-history-dependent transition in pressed pellets of ClO4--doped poly(3-methylthiophene).
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