3-((2-methyl-3-furyl)thio)-4-heptanone
3-[(2-methyl-3-furyl)thio]heptan-4-one

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  61295-41-8 3-(2-Methyl-3-furylthio)-4-heptanone

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Name: 3-(2-methylfuran-3-yl)sulfanylheptan-4-one CAS Number: 61295-41-8 3D/inchi ECHA EINECS - REACH Pre-Reg: 262-690-1 FDA UNII: P0X95DWC8T Nikkaji Web: J73.663E MDL: MFCD01723735 CoE Number: 11922 XlogP3-AA: 3.40 (est) Molecular Weight: 226.33886000 Formula: C12 H18 O2 S NMR Predictor: Predict (works with chrome, Edge or firefox) EFSA/JECFA Comments: Racemate (EFFA, 2010a). 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: 1085 3-[(2-methyl-3-furyl)thio]-4-heptanone DG SANTE Food Flavourings: 13.077 3-[(2-methyl-3-furyl)thio]heptan-4-one FEMA Number: 3570 3-[(2-methyl-3-furyl)thio]-4-heptanone FDA: No longer provide for the use of these seven synthetic flavoring substances FDA Mainterm (SATF): 61295-41-8 ; 3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE   Physical Properties: Appearance: colorless to pale yellow clear liquid (est) Assay: 97.00 to 100.00 Food Chemicals Codex Listed: No Specific Gravity: 1.04100 to 1.04500 @ 25.00 °C. Pounds per Gallon - (est).: 8.662 to 8.695 Refractive Index: 1.49600 to 1.50200 @ 20.00 °C. Boiling Point: 85.00 to 86.00 °C. @ 0.30 mm Hg Vapor Pressure: 0.002000 mmHg @ 25.00 °C. (est) Flash Point: 268.00 °F. TCC ( 131.11 °C. ) logP (o/w): 3.532 (est) Soluble in:   alcohol   water, 45.25 mg/L @ 25 °C (est) Insoluble in:   water   Organoleptic Properties: Odor Type: meaty meaty roasted meaty meaty Odor Description:at 0.10 % in propylene glycol. roasted meaty Odor and/or flavor descriptions from others (if found).   Cosmetic Information: None found   Suppliers: BOC Sciences For experimental / research use only. 3-(2-Methyl-3-furylthio)-4-heptanone Parchem 3-((2-methyl-3-furyl)thio)-4-heptanone Santa Cruz Biotechnology For experimental / research use only. 3-((2-Methyl-3-furyl)thio)-4-heptanone 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] 425 mg/kg (Moran et al., 1980) oral-mouse LD50 425 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 3-((2-methyl-3-furyl)thio)-4-heptanone usage levels up to:   not for fragrance use.   Maximised Survey-derived Daily Intakes (MSDI-EU): 2.90 (μg/capita/day) Maximised Survey-derived Daily Intakes (MSDI-USA): 0.70 (μg/capita/day) NOEL (No Observed Effect Level): 3.80 (mg/kg bw per 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: 11 Click here to view publication 11   average usual ppm average maximum ppm baked goods: - 1.00000 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: - 1.00000 hard candy: - - imitation dairy: - - instant coffee / tea: - - jams / jellies: - - meat products: - 1.00000 milk products: - - nut products: - 1.00000 other grains: - - poultry: - - processed fruits: - - processed vegetables: - - reconstituted vegetables: - - seasonings / flavors: - - snack foods: - 1.00000 soft candy: - - soups: - 1.00000 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): 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 13, Revision 2 (FGE.13Rev2): Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14 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 Scientific Opinion on Flavouring Group Evaluation 13 Revision 3 (FGE.13Rev3): furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14 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 :43598 National Institute of Allergy and Infectious Diseases:Data 3-(2-methylfuran-3-yl)sulfanylheptan-4-one Chemidplus:0061295418   References:   3-(2-methylfuran-3-yl)sulfanylheptan-4-one NIST Chemistry WebBook: Search Inchi Canada Domestic Sub. List: 61295-41-8 Pubchem (cid): 43598 Pubchem (sid): 135004982   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): HMDB37158 FooDB: FDB016153 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 alliaceous dimethyl trisulfide FL/FR methyl furfuryl disulfide FL/FR burnt rum ether FL/FR chocolate 2,6- dimethyl pyrazine FL/FR coffee coffee difuran FL/FR 2- methyl-3-,5 or 6-(furfuryl thio) pyrazine FL/FR earthy nutty pyrazine FL/FR fermented ethyl crotonate FL/FR fruity tropical thiazole FL/FR tropical trithiane FL/FR green 2- heptyl furan FL/FR (E,Z)-2,6- nonadienal FL/FR meaty meaty dithiane FL/FR 4- methyl nonanoic acid FL/FR sulfurol FL/FR sulfuryl acetate FL/FR moldy strawberry furanone methyl ether FL/FR musty hazelnut pyrazine FL/FR nutty 2- ethyl pyrazine FL/FR 2- ethyl-4-methyl thiazole FL/FR 2- methyl-3-(methyl thio) pyrazine FL/FR phenolic 2,3- dimethyl benzofuran FL/FR ortho- guaiacol FL/FR 4- vinyl phenol FL/FR smoky pyroligneous acids FL/FR sulfurous benzothiazole FL/FR ethyl 2-mercaptopropionate FL/FR ethyl 3-mercaptopropionate FL/FR fish thiol FL/FR 2- mercaptopropionic acid FL/FR 4- methyl 4-mercaptopentan-2-one 1% solution FL/FR 2-( methyl thio) phenol FL/FR 1- phenethyl mercaptan FL/FR tobacco methyl benzoxole FL/FR For Flavor No flavor group found for these 4- acetyl-2-methyl pyrimidine FL amyl mercaptan FL 1,2- butane dithiol FL 2-(2- butyl)-4,5-dimethyl-3-thiazoline FL 2,5- diethyl thiazole FL dihydro-2,4,6-trimethyl-1,3,5(4H)-dithiazine FL dimethyl tetrasulfide FL 2,6- dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone FL bis(2,5- dimethyl-3-furyl) disulfide FL (Z+E)-2,5- dimethyl-3-tetrahydrofuran thiol FL (Z+E)-2,5- dimethyl-3-thioacetoxytetrahydrofuran FL 2,5- dimethyl-3-thiofuroyl furan FL S- ethyl 2-acetyl aminoethane thioate FL ethyl 3-mercaptopropionate FL/FR 2- ethyl-3-methyl thiopyrazine FL (Z+E)-5- ethyl-4-methyl-2-(2-butyl) thiazoline FL (Z+E)-5- ethyl-4-methyl-2-(2-methyl propyl) thiazoline FL 2- hexyl thiophene FL 1-(3- hydroxy-5-methyl-2-thienyl) ethanone FL 3- mercapto-3-methyl butyl formate FL 4- mercapto-3-methyl-2-butanol FL 4- methyl 4-mercaptopentan-2-one 1% solution FL/FR methyl dihydrofuran thiol FL 2- methyl thiazolidine FL 2- methyl-1-butane thiol FL 4- methyl-2-(methyl thiomethyl)-2-hexenal FL 2- methyl-2-thiazoline FL 2- methyl-3-,5 or 6-(furfuryl thio) pyrazine FL/FR 2- methyl-3-(methyl thio) pyrazine FL/FR 4-((2- methyl-3-furyl)thio)-5-nonanone FL 1,9- nonane dithiol FL 1- phenethyl mercaptan FL/FR iso propyl disulfide FL 2-iso propyl-3-(methyl thio) pyrazine FL thiazole FL 3- thienyl mercaptan FL thioacetic acid FL 3,5- diisopropyl-1,2,4-trithiolane FL 3,5- dimethyl-1,2,4-trithiolane FL 3,7- dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide FL 2,4- dimethyl-3-oxazoline FL 4- mercapto-2-pentanone 1% in acetoin FL 2- methyl-1-methyl thio-2-butene FL pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine FL 1-(2- thienyl) butanone FL alliaceous alliaceous allyl disulfide FL allyl mercaptan FL 1,3- butane dithiol FL cyclopentyl mercaptan FL dimethyl trisulfide FL/FR 3- mercapto-2-pentanone FL 3- tetrahydrothiophenone FL tropical thiazole FL/FR burnt bacon dithiazine FL 1,6- hexane dithiol FL rum ether FL/FR chemical 2,3- dimethyl benzofuran FL/FR 2,5- dimethyl furan FL coffee coffee difuran FL/FR 2- ethyl-4-methyl thiazole FL/FR methyl furfuryl disulfide FL/FR earthy difurfuryl sulfide FL 1,8- octane dithiol FL eggy iso propyl mercaptan FL fatty 2- heptyl furan FL/FR 4- methyl nonanoic acid FL/FR 2- pentyl thiophene FL fruity tropical trithiane FL/FR green 4- methyl thiazole FL (E,Z)-2,6- nonadienal FL/FR 4- penten-1-yl acetate FL meaty 4- allyl-2,6-dimethoxyphenol FL benzothiazole FL/FR 2,6- dimethyl pyrazine FL/FR 2,6- dimethyl thiophenol FL 2,5- dimethyl-3-furan thiol FL 1,1- ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4% FL furfuryl 2-methyl-3-furyl disulfide FL meaty dithiane FL/FR 3- mercapto-2-butanone FL (R,S)-2- mercapto-3-butanol FL 2- mercaptomethyl pyrazine FL 2- mercaptopropionic acid FL/FR 2- methyl 3-(methyl thio) furan FL 2-( methyl thio) phenol FL/FR methyl thiofuryl butanal FL 12- methyl tridecanal FL bis(2- methyl-3-furyl) disulfide FL S-(2- methyl-3-furyl) ethane thioate FL 2- methyl-3-tetrahydrofuran thiol FL 2- methyl-3-thioacetoxytetrahydrofuran FL phenyl mercaptan FL propyl 2-mercaptopropionate FL pyrazinyl ethane thiol FL 2- pyridinyl methane thiol FL sulfurol FL/FR sulfuryl acetate FL/FR thialdine FL ortho- thiocresol FL ortho- thioguaiacol FL metallic 2,5- dihydroxy-1,4-dithiane FL moldy strawberry furanone methyl ether FL/FR musty hazelnut pyrazine FL/FR nutty 3- acetyl-2,5-dimethyl thiophene FL 2- acetyl-4-methyl thiazole FL 3,5- diethyl-2-methyl pyrazine FL 2,5- diethyl-3-methyl pyrazine FL 2- ethyl pyrazine FL/FR methyl benzoxole FL/FR nutty pyrazine FL/FR nutty thiazole FL onion ethyl 2-mercaptopropionate FL/FR furfuryl isopropyl sulfide FL phenolic 2- ethyl benzene thiol FL 4- vinyl phenol FL/FR popcorn 2- propionyl-2-thiazoline FL radish 3-( methyl thio) propyl mercaptoacetate FL roasted hexyl mercaptan FL rummy ethyl crotonate FL/FR smoky prosopis juliflora wood extract FL pyroligneous acids FL/FR sulfurous 2,3- butane dithiol FL ethyl methyl sulfide FL S- ethyl thioacetate FL fish thiol FL/FR methyl 2-methyl-3-furyl disulfide FL 3- methyl-2-butane thiol FL 2- naphthyl mercaptan FL roasted butanol FL vegetable tyramine FL wasabi 2-( methyl thio) ethyl acetate FL woody ortho- guaiacol FL/FR yeasty faex extracts FL   Potential Uses: FL meat   Occurrence (nature, food, other):note   not found in nature   Synonyms: 1,3- diethyl acetonyl 2-methyl-3-furyl sulfide 1,3- diethylacetonyl 2-methyl-3-furyl sulfide 1,3- diethylacetonyl 3-methyl-3-furyl sulfide 4- heptanone, 3-[(2-methyl-3-furanyl)thio]- 4- heptanone, 3-[(2-methyl-3-furyl)thio]- 3-((2- methyl-3-furyl)sulfanyl) heptan-4-one 3-[(2- methyl-3-furyl)sulfanyl]heptan-4-one 3-((2- methyl-3-furyl)thio) heptan-4-one 3-[(2- methyl-3-furyl)thio]-4-heptanone 3-[(2- methyl-3-furyl)thio]heptan-4-one 3-(2- methyl-3-furylthio)-4-heptanone 3-(2- methylfuran-3-yl)sulfanylheptan-4-one 3-(2- methylfuran-3-ylsulfanyl)heptan-4-one   Articles:   None found yet. 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Notes: Meat flavouring ingredient