EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

2,5-dimethyl-3-thioisovaleryl furan
2,5-dimethyl-3-furan thioisovalerate

Supplier Sponsors

Flavor Demo Formulas
Name:S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
CAS Number: 55764-28-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:259-802-6
FDA UNII:L186I8YZ6T
Nikkaji Web:J94.710E
CoE Number:2324
XlogP3-AA:3.30 (est)
Molecular Weight:212.31192000
Formula:C11 H16 O2 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Registername to be changed to 2,5-dimethyl-3-(isovalerylthio)furan.
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1070 2,5-dimethyl-3-furan thioisovalerate
FLAVIS Number:13.041 (Old)
DG SANTE Food Flavourings:13.041 2,5-dimethyl-3-(isopentylthio)furan
FEMA Number:3482 2,5-dimethyl-3-furan thioisovalerate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):55764-28-8 ; 2,5-DIMETHYL-3-THIOISOVALERYLFURAN
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.02500 to 1.03400 @ 25.00 °C.
Pounds per Gallon - (est).: 8.529 to 8.604
Refractive Index:1.49200 to 1.50800 @ 20.00 °C.
Boiling Point: 124.00 to 125.00 °C. @ 6.00 mm Hg
Vapor Pressure:0.005000 mmHg @ 25.00 °C. (est)
Flash Point: 250.00 °F. TCC ( 121.11 °C. )
logP (o/w): 3.088 (est)
Soluble in:
 alcohol
 water, 12.94 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: roasted
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
roasted
Odor Description:at 0.10 % in propylene glycol. roasted
Flavor Type: creamy
creamy cocoa
Taste Description: creamy, cocoa-like
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
Butanethioic acid,3-methyl-, S-(2,5-dimethyl-3-furanyl) ester
BOC Sciences
For experimental / research use only.
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate 95%
Parchem
2,5-dimethyl-3-thioisovaleryl furan
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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
 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
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
 
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
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
 
Potential Blenders and core components note
For Odor
nutty
2-
methyl-3-(methyl thio) pyrazine
FL/FR
For Flavor
No flavor group found for these
2-
methyl-3-(methyl thio) pyrazine
FL/FR
3-((2-
methyl-3-furyl)thio)-4-heptanone
FL
3,7-
dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
FL
2-
methyl-1-methyl thio-2-butene
FL
meaty
meaty
2,6-
dimethyl thiophenol
FL
1,1-
ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%
FL
bis(2-
methyl-3-furyl) disulfide
FL
S-(2-
methyl-3-furyl) ethane thioate
FL
propyl 2-mercaptopropionate
FL
2-
pyridinyl methane thiol
FL
thialdine
FL
nutty
nutty thiazole
FL
sulfurous
roasted butanol
FL
 
Potential Uses:
FLmeat
 
Occurrence (nature, food, other):note
 not found in nature
 
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
isovaleric acid, thio-, S-2,5-dimethyl-3-furyl ester
3-(isovaleryl thio)-2,5-dimethyl furan
3-(isovalerylthio)-2,5-dimethylfuran
 
 
Notes:
Flavouring agent
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