| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 61295-41-8 |
| ECHA EC Number: | 262-690-1 |
| FDA UNII: | P0X95DWC8T |
| CoE Number: | 11922 |
| Category: | flavoring agents |
| IUPAC Name: | 3-((2-methyl-3-furyl)thio)-4-heptanone |
| InChI : | InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3 |
| Std.InChI: | InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3 |
| InChIKey : | GFRRQSASJZMMJC-UHFFFAOYAR |
| Std.InChIKey: | GFRRQSASJZMMJC-UHFFFAOYSA-N |
| SMILES : | CCCC(=O)C(CC)SC1=C(OC=C1)C |
| MDL: | MFCD01723735 |
| Molar Refractivity : | 64.37 ± 0.4 cm3 (est) |
| Parachor : | 533.1 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.510 ± 0.03 (est) |
| Surface Tension : | 37.7 ± 5.0 dyne/cm (est) |
| Density : | 1.05 ± 0.1 g/cm3 (est) |
| Polarizability : | 25.52 ± 0.5 10-24cm3 (est) |
| 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 |
| 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 | |
| None found |
| 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 |
| 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 | |
| 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: | - | - | |
| 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 |
| 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 |
| (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 |
| FL | meat |
| not found in nature |
| 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 |
| None found yet. Try the PubMed Search. |
