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(methyl thio) methyl hexanoate

Chemical Structure

General Material Information

Preferred name (methyl thio) methyl hexanoate
Trivial Name Methylthiomethyl hexanoate
Short Description methylthiomethyl hexanoate
Formula C8 H16 O2 S
CAS Number 74758-91-1
FEMA Number 3880
Flavis Number 12.188
ECHA Number 277-988-7
FDA UNII 2VJ58GF47Z
Nikkaji Number J349.457H
COE Number 12199
xLogP3-AA 2.80 (est)
NMR Predictor External link
JECFA Food Flavoring 479 methylthiomethyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 74758-91-1 ; METHYLTHIOMETHYL HEXANOATE
Synonyms
  • hexanoic acid (methyl thio) methyl ester
  • hexanoic acid, (methylthio)methyl ester
  • (( methyl thio)methyl) hexanoate
  • methyl thiomethyl hexanoate
  • ( methyl thiomethyl) hexanoate
  • ( methylsulfanyl)methyl hexanoate
  • methylsulfanylmethyl hexanoate
  • ( methylthio)methyl hexanoate
  • (( methylthio)methyl)hexanoate
  • ( methylthio)methylhexanoate
  • methylthiomethyl hexanoate
  • ( methylthiomethyl)hexanoate

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

Google Scholar Start search
Google Books Start search
Google Patents Start search
Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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):HMDB38300
FooDB:FDB017629
ChemSpider:View
FAO:Methylthiomethyl hexanoate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 176.27891540527
Specific gravity @ 25 °C
Pounds per Gallon 7.406 to 7.447
Boiling Point 223 to 224°C @ 760 mm Hg
Vapor Pressure 0.094 mmHg @ 25 °C
Flash Point TCC Value 88.33 °C TCC
logP (o/w) 2.674 est
Solubility
alcohol Yes
oil Yes
water, very slightly Yes
water, 488.3 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
General comment Use adds a creamy cheesy note to dairy flavors at 0.5ppm. pineapple
Flavor Type: Fruity
pineapple, fruity, tropical, creamy
General comment Pineapple fruity

Potential Uses

Applications
Odor purposes Cream
Flavoring purposes Cheese, Dairy, Fruit tropical fruit

Safety Information

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 thio) methyl hexanoate 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: 300.00000300.00000
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 Substance Registry Services (TSCA):74758-91-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :173312
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
methylsulfanylmethyl hexanoate
Chemidplus:0074758911