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2,5-dimethyl-3-thioisovaleryl furan

Chemical Structure

General Material Information

Preferred name 2,5-dimethyl-3-thioisovaleryl furan
Trivial Name S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate
Short Description 2,5-dimethyl-3-furan thioisovalerate
Formula C11 H16 O2 S
CAS Number 55764-28-8
FEMA Number 3482
Flavis Number 13.041
ECHA Number 259-802-6
FDA UNII L186I8YZ6T
Nikkaji Number J94.710E
COE Number 2324
xLogP3-AA 3.30 (est)
NMR Predictor External link
JECFA Food Flavoring 1070 2,5-dimethyl-3-furan thioisovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 55764-28-8 ; 2,5-DIMETHYL-3-THIOISOVALERYLFURAN
Synonyms
  • butanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester
  • 2,5-dimethyl-3-(isopentyl thio) furan
  • 2,5-dimethyl-3-(isopentylthio)furan
  • 2,5-dimethyl-3-(isovalerylthio)furan
  • 2,5-dimethyl-3-furan thioisovalerate
  • S-(2,5-dimethyl-3-furanyl) 3-methylbutanethioate
  • S-2,5-dimethyl-3-furyl thioisovalerate
  • S-(2,5-dimethyl-3-furyl) 3-methyl butane thioate
  • S-(2,5-dimethyl-3-furyl) 3-methylbutanethioate
  • S-(2,5-dimethyl-3-furyl) thioisovalerate
  • 1-((2,5-dimethyl-3-furyl)sulfanyl)-3-methyl butan-1-one
  • S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
  • 3-methyl butane thioic acid S-(2,5-dimethyl-3-furanyl) ester
  • thioisovaleric acid S-2,5-dimethyl-3-furyl ester
  • iso valeric acid, thio-, S-2,5-dimethyl-3-furyl ester
  • 3-(iso valeryl thio)-2,5-dimethyl furan
  • 3-(iso valerylthio)-2,5-dimethylfuran
  • S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
  • S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate
  • 3-(Isovalerylthio)-2,5-dimethylfuran

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

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Literature & References

S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:55764-28-8
Pubchem (cid):41570
Pubchem (sid):135003589
Publications by US Patents
3,958,029 - Novel flavoring compositions and products comprising 2,5-dimethyl-3-thioisovaleryl furan

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):HMDB37153
FooDB:FDB016148
Export Tariff Code:2932.19.0000
ChemSpider:View
EFSA Update of results on the monitoring of furan levels in food:Read Report
EFSA Previous report: Results on the monitoring of furan levels in food:Read Report
EFSA Report of the CONTAM Panel on provisional findings on furan in food:Read Report

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 212.31192016602
Specific gravity @ 25 °C
Pounds per Gallon 8.529 to 8.604
Refractive Index 1.492 to 1.508 @ 20 °C
Boiling Point 124 to 125°C @ 6 mm Hg
Vapor Pressure 0.005 mmHg @ 25 °C
Flash Point TCC Value 121.11 °C TCC
logP (o/w) 3.088 est
Solubility
alcohol Yes
water, 12.94 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Roasted
roasted
General comment At 0.10 % in propylene glycol. roasted
Flavor Type: Creamy
creamy, cocoa
General comment Creamy, cocoa-like

Potential Uses

Applications
Flavoring purposes Meat

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:
gavage-mouse LD50 [sex: M,F] 580 mg/kg
(Fogleman & Suppers, 1974a)

gavage-mouse LD50 [sex: M,F] 720 mg/kg
(Fogleman & Suppers, 1974b)

gavage-mouse LD50 [sex: M,F] 580 mg/kg
(Moran et al., 1980)

oral-mouse LD50 625 mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 2,5-dimethyl-3-thioisovaleryl furan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.49 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.70 (μg/capita/day)
Structure Class: III
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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -0.20000
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: -0.20000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.20000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.20000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 13 (FGE.13); Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14 (Commission Regulation (EC) No 1565/2000 of 18
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 13Rev1: Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14
View page or View pdf

Consideration of sulfur-substituted furan derivatives used as flavouring agents evaluated by JECFA (59th meeting) structurally related to a subgroup of substances within the group of “Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14” evaluated by EFSA in FGE.13Rev1 (2009)
View page or View pdf

Flavouring Group Evaluation 67 (FGE.67): Consideration of 40 furan-substituted aliphatic hydrocarbons, alcohols, aldehydes, ketones, carboxylic acids and related esters, sulfides, disulfides and ethers evaluated by JECFA at the 65th meeting (JECFA, 2006b) and re-evaluated at the 69th meeting (JECFA, 2009c)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 67, Revision 1 (FGE.67Rev.1): Consideration of 40 furan-substituted aliphatic hydrocarbons, alcohols, aldehydes, ketones, carboxylic acids and related esters, sulfides, disulfides and ethers evaluated by JECFA at the 65th meeting (JECFA, 2006b) and re-evaluated at the 69th meeting (JECFA, 2009c)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 65, Revision 1 (FGE.65Rev1): Consideration of sulfur-substituted furan derivatives used as flavouring agents evaluated by JECFA (59th meeting) structurally related to a subgroup of substances within the group of ‘Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14’ evaluated by EFSA in FGE.13Rev2 (2011)
View page or View pdf

EPI System: View
AIDS Citations:Search
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Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :41570
National Institute of Allergy and Infectious Diseases:Data
S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
Chemidplus:0055764288