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methyl thio isovalerate

Chemical Structure

General Material Information

Preferred name methyl thio isovalerate
Trivial Name S-Methyl 3-methylbutanethioate
Short Description S-methyl 3-methylbutanethioate
Formula C6 H12 O S
CAS Number 23747-45-7
FEMA Number 3864
Flavis Number 12.157
ECHA Number 245-863-6
FDA UNII UB23WZ59H0
Nikkaji Number J242.666H
COE Number 11506
xLogP3-AA 1.90 (est)
NMR Predictor External link
JECFA Food Flavoring 487 S-methyl 3-methylbutanethioate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 23747-45-7 ; S-METHYL 3-METHYLBUTANETHIOATE
Synonyms
  • butanethioic acid, 3-methyl-, S-methyl ester
  • cheesy isovalerate
  • methane thioisopentanoate
  • methane thiol isovalerate
  • methanethiol isovalerate
  • methyl (3-methyl)thiobutyrate
  • S- methyl 3-methyl butane thioate
  • S- methyl 3-methylbutanethioate
  • 3-methyl butane thioic acid S-methyl ester
  • 3-methyl butanethioic acid S-methyl ester
  • S- methyl isopentane thioate
  • S- methyl isopentanethioate
  • S- methyl thioisovalerate
  • methyl thiol isovalerate
  • S- methylisovalerate
  • methylthiol isovalerate
  • S-methyl 3-methylbutanethioate
  • Butyric acid, 3-methylthio-, S-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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB39843
FooDB:FDB019497
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:S-Methyl 3-methylbutanethioate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 132.22584533691
Specific gravity @ 25 °C
Pounds per Gallon 7.78 to 7.822
Boiling Point 157 to 158°C @ 760 mm Hg
Vapor Pressure 2.672 mmHg @ 25 °C
Flash Point TCC Value 43.89 °C TCC
logP (o/w) 2.232 est
Solubility
alcohol Yes
peanut oil Yes
water, 3701 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Cheesy
sharp, ripe, cheesy, sulfurous, acidic, fermented, tomato, mushroom, potato, vegetable, dairy
General comment At 0.10 % in propylene glycol. sharp ripe cheese sulfury acrid fermented tomato mushroom
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 1.00 %. Sharp ripe cheesy, sulfurous, acrid fermented with tomato, mushroom and potato vegetative notes and dairy cheesy nuances
Flavor Type: Fermented
fermented, creamy, dairy, cheesy, vegetable
Mosciano, Gerard P&F 25, No. 3, 25, (2000) At 2.50 - 5.00 ppm. Intense fermented, creamy dairy and cheesy with vegetative nuances
Use: at 1-2.5ppm, in fermented cheese, fermented fruit, blueberry; and meat and savory flavors. We also produce S-Methyl thioacetate, S-Methyl thiobutyrate, S-Methyl thiopropionate, and S-Methyl 4-methylpentanethioate. Creamy

Occurrences

Safety Information

Safety information

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:
flavoring agents
Recommendation for methyl thio isovalerate 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: 1.500007.50000
beverages(nonalcoholic): 0.100005.00000
beverages(alcoholic): 0.005000.01500
breakfast cereal: 0.300005.00000
cheese: 0.500001.50000
chewing gum: 0.010000.03000
condiments / relishes: 0.020000.10000
confectionery froastings: 0.010000.03000
egg products: 0.200000.60000
fats / oils: 0.200000.60000
fish products: 0.050000.15000
frozen dairy: 0.200005.00000
fruit ices: 0.010000.03000
gelatins / puddings: 0.010000.03000
granulated sugar: --
gravies: 0.050005.00000
hard candy: 0.010000.03000
imitation dairy: 0.200001.00000
instant coffee / tea: 0.005000.02500
jams / jellies: 0.010000.05000
meat products: 0.050005.00000
milk products: 0.050005.00000
nut products: 0.020000.06000
other grains: 0.200001.00000
poultry: 0.050000.15000
processed fruits: 0.010000.03000
processed vegetables: 0.010000.03000
reconstituted vegetables: 0.010000.10000
seasonings / flavors: 200.0000010000.00000
snack foods: 0.500001.50000
soft candy: 0.010005.00000
soups: --
sugar substitutes: --
sweet sauces: 0.050005.00000

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 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):23747-45-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :90246
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
S-methyl 3-methylbutanethioate
Chemidplus:0023747457