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3-(methyl thio) methyl thiophene
3-(methylthio)methylthiophene

Supplier Sponsors

Name:3-[(methylsulfanyl)methyl]thiophene
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
 
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
JECFA Food Flavoring:1765 3-(methylthio)methylthiophene
FLAVIS Number:15.126 (Old)
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
 
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
 
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).
 
Cosmetic Information:
None found
 
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 Chemical Sources Association
 
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
 
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
 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
 
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
 
References:
 3-[(methylsulfanyl)methyl]thiophene
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):163640541
Pubchem (sid):20158044
 
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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB32429
FooDB:FDB009872
ChemSpider:View
 
Potential Blenders and core components note
For Odor
acidic
2-
ethyl butyric acid
FL/FR
aldehydic
acetyl nonyryl
FL/FR
buttery
acetoin
FL/FR
butyl butyryl lactate
FL/FR
cheesy
butyric acid
FL/FR
coconut
delta-
decalactone
FL/FR
delta-
octalactone
FL/FR
gamma-
octalactone
FL/FR
creamy
para-
vanillic acid
FL/FR
fatty
(Z)-
dairy lactone
FL/FR
4-
methyl octanoic acid
FL/FR
fruity
methyl (Z)-5-octenoate
FL/FR
green
iso
butyl methyl ketone
FL/FR
waxy
nonanoic acid
FL/FR
delta-
tetradecalactone
FL/FR
2-
tridecanone
FL/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 triglyceri
FL
2,5-
dithiahexane
FL
3-(
ethyl thio) butanol
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-butyl) thiazoline
FL
(Z+E)-5-
ethyl-4-methyl-2-(2-methyl propyl) thiazoline
FL
1-(3-
hydroxy-5-methyl-2-thienyl) ethanone
FL
3-
methyl crotonic acid
FL
S-
methyl thiopropionate
FL
1-
phenyl-3(5)-propyl pyrazole
FL
3-iso
propenyl pentane dioic acid
FL
thioacetic acid
FL
5-
acetyl-2,3-dihydro-1,4-thiazine
FL
S-
allyl-laevo-cysteine
FL
(±)-3-(
methyl thio) heptanal
FL
2-
methyl-1-methyl thio-2-butene
FL
pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
FL
acidic
acidic
2-
ethyl butyric acid
FL/FR
propionic acid
FL
aldehydic
acetyl nonyryl
FL/FR
coconut
delta-
decalactone
FL/FR
delta-
octalactone
FL/FR
creamy
acetoin
FL/FR
butyl butyryl lactate
FL/FR
para-
vanillic acid
FL/FR
dairy
methyl (Z)-5-octenoate
FL/FR
fatty
(Z)-
dairy lactone
FL/FR
4-
methyl octanoic acid
FL/FR
nonanoic acid
FL/FR
2-
tridecanone
FL/FR
green
iso
butyl methyl ketone
FL/FR
heptanal 2,3-butane diol acetal
FL
lactonic
gamma-
octalactone
FL/FR
meaty
propyl 2-mercaptopropionate
FL
nutty
2-
butyl-2-butenal
FL
popcorn
2-
propionyl-2-thiazoline
FL
roasted
lactoyl ethanolamine
FL
lactoyl ethanolamine phosphate
FL
sour
butyric acid
FL/FR
sulfurous
2,4,6-
trithiaheptane 10% in triacetin
FL
waxy
delta-
tetradecalactone
FL/FR
 
Potential Uses:
FLbeef roasted beef
FLbutter
FLchicory root
FLchocolate cacao
FLcream
FLcream ice cream
FLcream sour cream
FLcustard
FLdairy
FLmeat roasted meat
FLmilk
FLmilk buttermilk
FLmilk malted milk
FLnut roasted nut
FLroasted
FLyogurt
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
3-methyl sulfanyl methyl thiophene
3-[(methylsulfanyl)methyl]thiophene
3-[(methylthio)methyl]thiophene
3-(methylthio)methylthiophene
3-(methylthiomethyl)thiophene
 thiophene, 3-[(methylthio)methyl]-
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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