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methyl 2-(methyl thio) butyrate

General Material Information

Preferred name methyl 2-(methyl thio) butyrate
Trivial Name methyl 2-methylsulfanylbutanoate
Short Description methyl 2-(methylthio) butyrate
Formula C6 H12 O S
CAS Number 51534-66-8
CAS Number 51534-66-8 (R)
CAS Number 51534-66-8 (S)
FEMA Number 3708
FDA UNII 9SE19X9J2G
Nikkaji Number J578.936B
Beilstein Number 1925141
MDL MFCD00013393
xLogP3-AA 1.70 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
Synonyms
  • butanoic acid, 2-(methylthio)-, methyl ester
  • methyl 2-(methylmercapto)butyrate
  • methyl 2-(methylsulfanyl)butanoate
  • methyl 2-(methylthio) butyrate
  • methyl 2-(methylthio)butyrate
  • methyl 2-methylsulfanylbutanoate
  • methyl 2-methylthiobutyrate
  • methyl thio 2-methyl butyrate
  • ( methyl thio) 2-methyl butyrate
  • methyl-2-methyl thiobutyrate
  • methylthio 2-methyl butyrate
  • ( methylthio) 2-methyl butyrate
  • 2-( methylthio)butyric acid methyl ester

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
HMDB (The Human Metabolome Database):HMDB41306
FooDB:FDB021225
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 132.22584533691
Specific gravity @ 25 °C
Pounds per Gallon 7.855 to 7.922
Refractive Index 1.457 to 1.463 @ 20 °C
Boiling Point 149 to 151°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 1.112 mmHg @ 25 °C
Vapor Density 4.6
Flash Point TCC Value 32.78 °C TCC
logP (o/w) 1.701 est
Solubility
alcohol Yes
water, 5239 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, musty, onion, fruity, tropical, green
General comment At 0.10 % in dipropylene glycol. sulfurous musty onion fruity tropical green
Flavor Type: Sulfurous
sulfurous, savory, eggy, vegetable, onion, fruity, tropical
General comment Sulfury savory eggy vegetable onion fruity tropical

Occurrences

Potential Uses

Applications
Flavoring purposes Dairy, Garlic, Mango, Milk, Onion, Pineapple

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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:
gavage-rat LD50 [sex: M,F] 2108 mg/kg
(Piccirillo & Lunchicki, 1982)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for methyl 2-(methyl thio) butyrate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.097 (μg/capita/day)
Structure Class: II
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: 13
Click here to view publication 13
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): -0.50000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -0.30000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: --
gelatins / puddings: -0.50000
granulated sugar: --
gravies: --
hard candy: -0.50000
imitation dairy: -0.30000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: -0.30000
soups: --
sugar substitutes: --
sweet sauces: --

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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :560572
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
methyl 2-methylsulfanylbutanoate
Chemidplus:0051534668
methyl (2R)-2-methylsulfanylbutanoate
methyl (2S)-2-methylsulfanylbutanoate