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S-(methyl thio) butyrate

Chemical Structure

General Material Information

Preferred name S-(methyl thio) butyrate
Trivial Name S-Methyl butanethioate
Short Description methyl thiobutyrate
Formula C5 H10 O S
CAS Number 2432-51-1
FEMA Number 3310
Flavis Number 12.032
ECHA Number 219-407-1
FDA UNII 2P1E432MYZ
Nikkaji Number J125.734J
MDL MFCD00009872
COE Number 2328
xLogP3-AA 1.50 (est)
NMR Predictor External link
JECFA Food Flavoring 484 methyl thiobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2432-51-1 ; METHYL THIOBUTYRATE
Synonyms
  • butanethioic acid S-methyl ester
  • butanethioic acid, S-methyl ester
  • butyric acid, thio-, S-methyl ester
  • cheese butyrate
  • methane thiol butyrate
  • S- methyl butane thioate
  • S- methyl butanethioate
  • methyl thio butyrate
  • methyl thio butyrate 5% in ethanol natural
  • S-( methyl thio) butanoate
  • S- methyl thiobutanoate
  • methyl thiobutyrate
  • S- methyl thiobutyrate
  • methyl thiobutyrate (10% in triacetin)
  • methyl thiobutyrate 5% in ETOH natural
  • methyl thiobutyrate natural
  • methyl thiobutyrate synthetic
  • methyl thiobutyrate, natural 5% in ETOH
  • methyl thiolbutyrate
  • S-( methylthio)butanoate
  • S-( methylthio)butyrate
  • methylthiobutyrate
  • methylthiol n-butyrate
  • thiobutyric acid methyl ester
  • S-methyl butanethioate
  • Methanethiol butyrate
  • 1-(Methylsulfanyl)butan-1-one

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

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Literature & References

S-methyl butanethioate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2432-51-1
Pubchem (cid):62444
Pubchem (sid):135019141
Publications by PubMed
Functional identification of APIP as human mtnB, a key enzyme in the methionine salvage pathway.
Characteristic aroma compounds from different pineapple parts.
Metabolism of 2-hydroxy-4-(methylthio)butanoate (HMTBA) in lactating dairy cows.
Identification of new strawberry sulfur volatiles and changes during maturation.
Methionine-derived metabolites in apoptosis: therapeutic opportunities for inhibitors of their metabolism in chemoresistant cancer cells.
The tryptophan aminotransferase Tam1 catalyses the single biosynthetic step for tryptophan-dependent pigment synthesis in Ustilago maydis.
Ruminal fermentation of propylene glycol and glycerol.
Monocarboxylate transporter 1 mediates DL-2-Hydroxy-(4-methylthio)butanoic acid transport across the apical membrane of Caco-2 cell monolayers.
Analogs of 1-phosphonooxy-2,2-dihydroxy-3-oxo-5-(methylthio)pentane, an acyclic intermediate in the methionine salvage pathway: a new preparation and characterization of activity with E1 enolase/phosphatase from Klebsiella oxytoca.
Effects of 2-hydroxy-4-(methylthio) butanoic acid (HMB) on microbial growth in continuous culture.
Analgesic doses of the enkephalin degrading enzyme inhibitor RB 120 do not have discriminative stimulus properties.
Potentiation of opioid-induced conditioned place preference by the selective serotonin reuptake inhibitor fluoxetine.
Weak tolerance to the antinociceptive effect induced by the association of a peptidase inhibitor and a CCKB receptor antagonist.
The methionine salvage pathway in Klebsiella pneumoniae and rat liver. Identification and characterization of two novel dioxygenases.
Cholecystokinin B antagonists strongly potentiate antinociception mediated by endogenous enkephalins.
Purification and characterization of an enzyme involved in oxidative carbon-carbon bond cleavage reactions in the methionine salvage pathway of Klebsiella pneumoniae.
Preparations ofN, N'-ethylene-bridged dipeptides(eXX) constructed from (S)-methionine, -tryptophan, -tyrosine and-N(ɛ)-benzyloxycarbonyllysine through acid-catalyzed cyclization.
Purification and characterization of aromatic-amino-acid-glyoxylate aminotransferase from monkey and rat liver.
A possible role of cyclic AMP in mediating the effects of thyrotropin-releasing hormone on prolactin release and on prolactin and growth hormone synthesis in pituitary cells in culture.
Regulation of tyrosine hydroxylase activity in cultured mouse neuroblastoma cells: elevation induced by analogs of adenosine 3':5'-cyclic monophosphate.

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):HMDB31191
FooDB:FDB003211
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Methyl thiobutyrate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 118.19889831543
Specific gravity @ 25 °C
Pounds per Gallon 9.444 to 9.469
Refractive Index 1.432 to 1.437 @ 20 °C
Boiling Point 142 to 143°C @ 757 mm Hg
Boiling Point 38 to 40°C @ 12 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 5.872 mmHg @ 25 °C
Vapor Density 4
Flash Point TCC Value 34.44 °C TCC
logP (o/w) 1.878 est
Solubility
alcohol Yes
diethyl ether Yes
oils Yes
propylene glycol Yes
water, 9515 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Cheesy
sulfurous, cheesy, cabbage, garlic, eggy, tomato, fruit tropical fruit
General comment At 0.10 % in propylene glycol. sulfury cheese putrid cabbage garlic
Mosciano, Gerard P&F 23, No. 6, 31, (1998) At 1.00 % in ethyl alcohol. Sulfurous, egg and cheese notes, tomato, tropical-fruit top notes
Flavor Type: Musty
musty, sulfurous, cheesy limburger cheese, metallic, cheesy
Mosciano, Gerard P&F 23, No. 6, 31, (1998) At 5.00 ppm. Musty, sulfureous, Limburger-type cheese top notes, metallic cheese body
For use in cheese, tomato and for sulfury notes in other savory flavors. Musty
Finds use in extreme dilution in cheese, berry and chocolate flavors. A combination of this material and isobutyraldehyde is similar to the aroma of cocoa distillate. Normal use levels in finished consumer product: 0.0005-0.5 ppm. Council of Europe limits: Foods (5 ppm). Cheesy

Occurrences

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 16 - Keep away from sources of ignition - No Smoking.
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:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for S-(methyl thio) butyrate usage levels up to:
0.0300 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.90 (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: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -7.00000
beverages(nonalcoholic): -0.00050
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.05000
fruit ices: -0.05000
gelatins / puddings: -0.06000
granulated sugar: --
gravies: --
hard candy: -0.50000
imitation dairy: --
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: -0.06000
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 Substance Registry Services (TSCA):2432-51-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62444
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
S-methyl butanethioate
Chemidplus:0002432511