3-(methyl thio) methyl thiophene
3-(methylthio)methylthiophene
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 61675-72-7Picture of molecule3D/inchi
FDA UNII: 1B3I56C12N
Nikkaji Web: J1.125.584A
XlogP3: 2.10 (est)
Molecular Weight: 144.25976000
Formula: C6 H8 S2
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: (EFFA, 2006a). Register name to be changed to 3-(methylthio)-methylthiophene
Category: flavoring agents
 
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JECFA Food Flavoring: 1765  3-(methylthio)methylthiophene
DG SANTE Food Flavourings: 15.126  3-(methylthio)methylthiophene
FEMA Number: 4184 3-(methylthio)methylthiophene
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):61675-72-7 ; 3-(METHYLTHIO)METHYLTHIOPHENE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.52200 to 1.52500 @  25.00 °C.
Pounds per Gallon - (est).: 12.665 to 12.690
Refractive Index: 1.58000 to 1.59500 @  20.00 °C.
Boiling Point: 210.00 to  211.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.376000 mmHg @ 25.00 °C. (est)
Flash Point: 171.00 °F. TCC ( 77.50 °C. ) (est)
logP (o/w): 2.239 (est)
Soluble in:
 alcohol
 water, 653.4 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: roasted
 
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 
 cooked  roasted  dairy  
Odor Description:
at 0.10 % in propylene glycol. 
cooked roasted dairy
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
Thiophene, 3-[(methylthio)methyl]-
Parchem
3-(methyl thio) methyl thiophene
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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Safety Information:
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavoring agents
Recommendation for 3-(methyl thio) methyl thiophene usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3.8 (μg/person/day)
Threshold of Concern:90 (μg/person/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: 22
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: 0.020000.20000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: 0.005000.05000
chewing gum: --
condiments / relishes: 0.005000.05000
confectionery froastings: --
egg products: --
fats / oils: 0.010000.10000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.010000.10000
hard candy: --
imitation dairy: 0.010000.10000
instant coffee / tea: --
jams / jellies: --
meat products: 0.005000.05000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.005000.05000
reconstituted vegetables: 0.005000.05000
seasonings / flavors: 0.050000.50000
snack foods: 0.010000.10000
soft candy: --
soups: 0.005000.05000
sugar substitutes: --
sweet sauces: --
 
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): 0.010000.10000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.010000.10000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.005000.05000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.020000.20000
Meat and meat products, including poultry and game (08.0): 0.005000.05000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.005000.05000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): 0.050000.50000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.010000.10000
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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 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 93, Revision 1 (FGE.93Rev1): Consideration of sulphur containing heterocyclic compounds evaluated by JECFA (68th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives evaluated by EFSA in FGE.21Rev3
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 163640541
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 3-[(methylsulfanyl)methyl]thiophene
Chemidplus: 0061675727
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References:
 3-[(methylsulfanyl)methyl]thiophene
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 163640541
Pubchem (sid): 20158044
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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
FDA Substances Added to Food (formerly EAFUS): View
HMDB (The Human Metabolome Database): HMDB32429
FooDB: FDB009872
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
acidic
acidic
2-ethyl butyric acidFL/FR
aldehydic
 acetyl nonyrylFL/FR
buttery
 acetoinFL/FR
 butyl butyryl lactateFL/FR
cheesy
 butyric acidFL/FR
coconut
delta-decalactoneFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
para-vanillic acidFL/FR
fatty
(Z)-dairy lactoneFL/FR
4-methyl octanoic acidFL/FR
fruity
 methyl (Z)-5-octenoateFL/FR
green
isobutyl methyl ketoneFL/FR
waxy
 nonanoic acidFL/FR
delta-tetradecalactoneFL/FR
2-tridecanoneFL/FR
 
For Flavor
 
No flavor group found for these
3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceriFL
2,5-dithiahexaneFL
3-(ethyl thio) butanolFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
1-(3-hydroxy-5-methyl-2-thienyl) ethanoneFL
3-methyl crotonic acidFL
S-methyl thiopropionateFL
1-phenyl-3(5)-propyl pyrazoleFL
3-isopropenyl pentane dioic acidFL
 thioacetic acidFL
5-acetyl-2,3-dihydro-1,4-thiazineFL
S-allyl-laevo-cysteineFL
(±)-3-(methyl thio) heptanalFL
2-methyl-1-methyl thio-2-buteneFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
acidic
2-ethyl butyric acidFL/FR
 propionic acidFL
aldehydic
 acetyl nonyrylFL/FR
coconut
delta-decalactoneFL/FR
delta-octalactoneFL/FR
creamy
 acetoinFL/FR
 butyl butyryl lactateFL/FR
para-vanillic acidFL/FR
dairy
 methyl (Z)-5-octenoateFL/FR
fatty
(Z)-dairy lactoneFL/FR
4-methyl octanoic acidFL/FR
 nonanoic acidFL/FR
2-tridecanoneFL/FR
green
isobutyl methyl ketoneFL/FR
 heptanal 2,3-butane diol acetalFL
lactonic
gamma-octalactoneFL/FR
meaty
 propyl 2-mercaptopropionateFL
nutty
2-butyl-2-butenalFL
popcorn
2-propionyl-2-thiazolineFL
roasted
 lactoyl ethanolamineFL
 lactoyl ethanolamine phosphateFL
sour
 butyric acidFL/FR
sulfurous
2,4,6-trithiaheptane 10% in triacetinFL
waxy
delta-tetradecalactoneFL/FR
 
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Potential Uses:
 beef roasted beefFL
 butterFL
 chicory rootFL
 chocolate cacaoFL
 creamFL
 cream ice creamFL
 cream sour creamFL
 custardFL
 dairyFL
 meat roasted meatFL
 milkFL
 milk buttermilkFL
 milk malted milkFL
 nut roasted nutFL
 roastedFL
 yogurtFL
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
3-methyl sulfanyl methyl thiophene
3-[(methylsulfanyl)methyl]thiophene
3-[(methylthio)methyl]thiophene
3-(methylthio)methylthiophene
3-(methylthiomethyl)thiophene
 thiophene, 3-[(methylthio)methyl]-
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