| Name: | 3-(furan-2-ylmethyldisulfanyl)butan-2-one |
| CAS Number: | 159113-17-4 |  3D/inchi
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| FDA UNII: | Search |
| Nikkaji Web: | J625.204D |
| XlogP3-AA: | 1.70 (est) |
| Molecular Weight: | 216.32304000 |
| Formula: | C9 H12 O2 S2 |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) |
| EFSA/JECFA Comments: |
| Racemate (EFFA, 2010a).
CASrn to be introduced in Register 159113-17-4. Register name to be changed to: 2-butanone, 3-[(2-furanylmethyl)dithio]- (EFFA).
The chemical name in theUnion List should bechanged to 3-[(2-furanylmethyl)dithio]-2-butanone |
Category:flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Assay: | 95.00 to 100.00
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| Food Chemicals Codex Listed: | No |
| Melting Point: | 77.00 °C. @ 760.00 mm Hg
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| Boiling Point: | 374.00 °C. @ 760.00 mm Hg
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| Vapor Pressure: | 0.002000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 297.00 °F. TCC ( 147.22 °C. )
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| logP (o/w): | 2.917 (est) |
| Soluble in: |
| | alcohol | | | water, 390.3 mg/L @ 25 °C (est) |
| Insoluble in: |
| | water |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). |
Cosmetic Information:
Suppliers:
Safety Information:
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| Hazards identification |
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| Classification of the substance or mixture |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
| None found. |
| GHS Label elements, including precautionary statements |
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| Pictogram | |
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| Hazard statement(s) |
| None found. |
| Precautionary statement(s) |
| None found. |
| Oral/Parenteral Toxicity: |
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Not determined
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| Dermal Toxicity: |
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Not determined
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| Inhalation Toxicity: |
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Not determined
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Safety in Use Information:
| Category: | | flavoring agents |
| Recommendation for 2-furfuryl 3-oxo-2-butyl disulfide usage levels up to: | | | not for fragrance use.
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| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.011 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 420 (μg/person/day) |
| Adequate NOAEL exists: | Yes |
| Threshold of Concern: | 90 (μg/person/day) |
| Structure Class: | III |
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). |
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. |
| | average usage mg/kg | maximum usage mg/kg |
| Dairy products, excluding products of category 02.0 (01.0): | 0.50000 | 2.50000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.20000 | 1.00000 |
| Edible ices, including sherbet and sorbet (03.0): | 0.50000 | 2.50000 |
| Processed fruit (04.1): | 0.40000 | 2.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - |
| Confectionery (05.0): | 1.00000 | 5.00000 |
| Chewing gum (05.3): | - | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.20000 | 1.00000 |
| Bakery wares (07.0): | 2.00000 | 10.00000 |
| Meat and meat products, including poultry and game (08.0): | 0.20000 | 1.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.20000 | 1.00000 |
| Eggs and egg products (10.0): | - | - |
| Sweeteners, including honey (11.0): | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.30000 | 1.50000 |
| Foodstuffs intended for particular nutritional uses (13.0): | 0.50000 | 2.50000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.20000 | 1.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 1.00000 | 5.00000 |
| Ready-to-eat savouries (15.0): | 2.00000 | 10.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.40000 | 2.00000 |
Safety References:
European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
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European Food Safety Authority (EFSA) reference(s):
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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
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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
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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
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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
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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
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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
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| 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 :6428911 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3-(furan-2-ylmethyldisulfanyl)butan-2-one |
References:
Other Information:
Potential Blenders and core components note
Potential Uses:
Occurrence (nature, food, other): note
Synonyms:
| 3-( | furan-2-ylmethyldisulfanyl)butan-2-one | | 2- | furfuryl 3-oxo-2-butyl disulphide | | 2- | furfuryl-3-oxo-2-butyl disulfide | | 3-[(2- | furfuryl)dithio]-2-butanone | | 4-(2- | furyl methyl disulfanyl) butan-2-one | | 4-(2- | furylmethyldisulfanyl)butan-2-one | | 2-(2- | furylmethyldithio)butan-3-one |
Articles:
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