Articles:
| US Patents: | 3,958,029 - Novel flavoring compositions and products comprising 2,5-dimethyl-3-thioisovaleryl furan |
2,5-dimethyl-3-furan thioisovalerate
Notes:
Flavouring agent
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 55764-28-8 S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate 95%
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| Flavor Demo Formulas | ||
| CAS Number: | 55764-28-8 |  3D/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 |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1070 2,5-dimethyl-3-furan thioisovalerate |
| 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 CSA |
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 ppm | average 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 |
| Cancer Citations: | Search |
| 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 |
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 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 |
Potential Blenders and core components note
| For Odor | ||
| nutty | ||
| 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 | ||
| 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:
| meat | FL |
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 | |
| 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 |