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methyl 3-(methyl thio) butanoate
methyl 3-(methylthio)butanoate

Supplier Sponsors

Name:methyl 3-methylsulfanylbutanoate
CAS Number: 207983-28-6Picture of molecule3D/inchi
FDA UNII:UM3BC6TPHB
XlogP3-AA:1.10 (est)
Molecular Weight:148.22504000
Formula:C6 H12 O2 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Specifications (Flavour Industry, 2005h). Racemate (EFFA, 2010a).
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:1690 methyl 3-(methylthio)butanoate
DG SANTE Food Flavourings:12.287 methyl 3-(methylthio)butanoate
FEMA Number:4166 methyl 3-(methylthio)butanoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):207983-28-6 ; METHYL 3-(METHYLTHIO)BUTANOATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.03400 to 0.10400 @ 25.00 °C.
Pounds per Gallon - (est).: 8.604 to 0.865
Refractive Index:1.45900 to 1.46500 @ 20.00 °C.
Boiling Point: 193.00 °C. @ 760.00 mm Hg
Boiling Point: 87.00 °C. @ 58.00 mm Hg
Vapor Pressure:0.467000 mmHg @ 25.00 °C. (est)
Flash Point: 169.00 °F. TCC ( 76.11 °C. )
logP (o/w): 1.388 (est)
Soluble in:
 alcohol
 water, 5239 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:sweet cooked
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
Butanoic acid,3-(methylthio)-, methyl ester
Parchem
methyl 3-(methyl thio) butanoate
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 methyl 3-(methyl thio) butanoate 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): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 9.0 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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: --
beverages(nonalcoholic): --
beverages(alcoholic): 0.001005.00000
breakfast cereal: --
cheese: 0.001005.00000
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: 0.0010010.00000
fats / oils: 0.0010010.00000
fish products: --
frozen dairy: --
fruit ices: 0.0100010.00000
gelatins / puddings: 0.0500010.00000
granulated sugar: --
gravies: 0.0500010.00000
hard candy: --
imitation dairy: 0.0100010.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.0500010.00000
milk products: 0.0100010.00000
nut products: --
other grains: --
poultry: 0.1000020.00000
processed fruits: 0.0500010.00000
processed vegetables: 0.0500010.00000
reconstituted vegetables: 0.0500010.00000
seasonings / flavors: --
snack foods: --
soft candy: --
soups: 0.0500010.00000
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): 0.0100010.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.0010010.00000
Edible ices, including sherbet and sorbet (03.0): 0.0100010.00000
Processed fruit (04.1): 0.0500010.00000
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): --
Meat and meat products, including poultry and game (08.0): 0.0500010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): 0.0010010.00000
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.0500010.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.001005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): 0.0500010.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.0500010.00000
 
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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :547907
National Institute of Allergy and Infectious Diseases:Data
methyl 3-methylsulfanylbutanoate
Chemidplus:0207983286
 
References:
 methyl 3-methylsulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):547907
Pubchem (sid):10347999
 
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):HMDB32410
FooDB:FDB009848
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
coffee
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
meaty
sulfurol
FL/FR
sulfurous
benzothiazole
FL/FR
For Flavor
No flavor group found for these
iso
butyl mercaptan
FL
3,6-
diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceri
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
methyl 2-(methyl thio) acetate
FL
2-
methyl thiazolidine
FL
2-(
methyl thio) methyl-2-butenal
FL
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
1-
phenyl-3(5)-propyl pyrazole
FL
3-iso
propenyl pentane dioic acid
FL
propenyl propyl disulfide
FL
3-
thienyl mercaptan
FL
5-
acetyl-2,3-dihydro-1,4-thiazine
FL
S-
allyl-laevo-cysteine
FL
(±)-3-(
methyl thio) heptanal
FL
3-(
methyl thio) methyl thiophene
FL
2-
methyl-1-methyl thio-2-butene
FL
pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
FL
alliaceous
alliaceous
dimethyl trisulfide
FL/FR
cabbage
methyl 2-thiofuroate
FL
green
4-
penten-1-yl acetate
FL
meaty
benzothiazole
FL/FR
12-
methyl tridecanal
FL
propyl 2-mercaptopropionate
FL
sulfurol
FL/FR
nutty
2-
butyl-2-butenal
FL
onion
methyl propyl trisulfide
FL
roasted
lactoyl ethanolamine
FL
lactoyl ethanolamine phosphate
FL
sulfurous
2,4,6-
trithiaheptane 10% in triacetin
FL
vegetable
tyramine
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 beer
Search PMC Picture
 
Synonyms:
 butanoic acid, 3-(methylthio)-, methyl ester
 butyric acid, 3-(methylthio)-, methyl ester
 butyric acid, 3-methylthio-, S-methyl ester
 methyl 3-(methylsulfanyl)butanoate
 methyl 3-(methylthio) butyrate
 methyl 3-(methylthio)butanoate
 methyl 3-(methylthio)butyrate
 methyl 3-methylsulfanylbutanoate
3-methyl sulfanyl butyric acid methyl ester
3-(methyl thio) butanoic acid methyl ester
3-(methyl thio) butyric acid methyl ester
3-methylsulfanyl-butyric acid methyl ester
3-(methylthio) butyric acid methyl ester
 
 
Notes:
Used as a food additive [EAFUS]
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