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methyl thiomethyl butyrate

Chemical Structure

General Material Information

Preferred name methyl thiomethyl butyrate
Trivial Name (Methylthio)methyl butanoate
Short Description methylthiomethyl butyrate
Formula C6 H12 O2 S
CAS Number 74758-93-3
FEMA Number 3879
Flavis Number 12.187
ECHA Number 277-989-2
FDA UNII 9PF86RKU3Z
Nikkaji Number J349.458F
COE Number 12187
xLogP3-AA 1.70 (est)
NMR Predictor External link
JECFA Food Flavoring 473 methylthiomethyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 74758-93-3 ; METHYLTHIOMETHYL BUTYRATE
Synonyms
  • butanoic acid, (methylthio)methyl ester
  • methyl 2-methyl thiobutyrate
  • ( methyl thio) methyl butyrate
  • (( methyl thio)methyl) butyrate
  • ( methyl thiomethyl) butyrate
  • ( methylsulfanyl)methyl butyrate
  • methylsulfanylmethyl butanoate
  • ( methylthio)methyl butyrate
  • (( methylthio)methyl)butyrate
  • ( methylthio)methylbutyrate
  • methylthiomethyl butyrate
  • ( methylthiomethyl)butyrate
  • (Methylthio)methyl butanoate
  • (Methylsulfanyl)methyl butanoate

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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB38299
FooDB:FDB017628
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Methylthiomethyl butyrate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 148.22503662109
Specific gravity @ 25 °C
Pounds per Gallon 7.847 to 7.888
Refractive Index 1.454 to 1.464 @ 20 °C
Boiling Point 182 to 183°C @ 760 mm Hg
Vapor Pressure 0.818 mmHg @ 25 °C
Flash Point TCC Value 68.33 °C TCC
logP (o/w) 1.885 est
Solubility
alcohol Yes
oils Yes
water, very slightly Yes
water, 4534 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, musty, onion, fruity, tropical, metallic, vegetable, savory
General comment At 0.10 % in propylene glycol. sulfurous musty onion fruity tropical metallic vegetable
Mosciano, Gerard P&F 20, No. 5, 49, (1995) Sulfureous, musty, onion, savory, fruity and tropical with vegetative nuances
Flavor Type: Sulfurous
sulfurous, savory, eggy, vegetable, onion, fruity, tropical
Mosciano, Gerard P&F 20, No. 5, 49, (1995) At 2.00 ppm. Sulfureous, savory, eggy, vegetative and onion with fruity, tropical nuances

Potential Uses

Applications
Odor purposes Papaya
Flavoring purposes Dairy, Fruit tropical fruit, Garlic, Mango, Onion, Pineapple, Tropical

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for methyl thiomethyl butyrate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/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: 18
Click here to view publication 18
average usual ppmaverage maximum ppm
baked goods: 1.0000010.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 1.000002.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 1.0000010.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.500005.00000
reconstituted vegetables: --
seasonings / flavors: 500.00000500.00000
snack foods: --
soft candy: --
soups: 1.0000010.00000
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 :3018539
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
methylsulfanylmethyl butanoate
Chemidplus:0074758933