| Name: | 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| CAS Number: | 61295-51-0 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 262-692-2 |
| FDA UNII: | 72879F3Z2G |
| Nikkaji Web: | J268.431D |
| CoE Number: | 11915 |
| XlogP3-AA: | 4.30 (est) |
| Molecular Weight: | 254.39274000 |
| Formula: | C14 H22 O2 S |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) |
| EFSA/JECFA Comments: |
| According to JECFA: Min. assay value is "94%" and secondary components "2,6-Dimethyl-2-[(2-methyl-3-furyl)thio]-4-heptanone".
Composition of mixture to be specified.
At least 94%; secondary component at least 1% 2,6-dimethyl-2-[(2-methyl-3-furyl)thio]-4-heptanone. (EFSA)
Racemate (EFFA, 2010a).
According to JECFA: Min. Assay value is ‘94’ and secondary components ‘2,6-Dimethyl-2-[(2-methyl-3-furyl)thio]-4-heptanone’. |
Category:flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 94.00 to 100.00
|
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.00600 to 1.02200 @ 25.00 °C.
|
| Pounds per Gallon - (est).: | 8.371 to 8.504
|
| Refractive Index: | 1.48800 to 1.49400 @ 20.00 °C.
|
| Boiling Point: | 90.00 to 92.00 °C. @ 0.20 mm Hg
|
| Vapor Pressure: | 0.000400 mmHg @ 25.00 °C. (est) |
| Flash Point: | 293.00 °F. TCC ( 145.00 °C. )
|
| logP (o/w): | 4.240 (est) |
| Soluble in: |
| | alcohol | | | water, 6.15 mg/L @ 25 °C (est) |
| Insoluble in: |
| | water |
Organoleptic Properties:
| Odor Description:at 0.10 % in propylene glycol. meaty |
| Odor and/or flavor descriptions from others (if found). |
Cosmetic Information:
Suppliers:
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: |
|
Not determined
|
| Dermal Toxicity: |
|
Not determined
|
| Inhalation Toxicity: |
|
Not determined
|
Safety in Use Information:
| Category: | | flavoring agents |
| Recommendation for 2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone usage levels up to: | | | not for fragrance use.
|
| |
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.80 (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...
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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
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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
|
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 :62183 |
| National Institute of Allergy and Infectious Diseases:Data |
| 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| Chemidplus:0061295510 |
References:
Other Information:
Potential Blenders and core components note
| For Odor |
| alliaceous |
dimethyl trisulfide
FL/FR |
| burnt |
rum ether
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 |
4,5- dimethyl-2-ethyl-3-thiazoline
FL/FR |
2- ethyl-4-methyl thiazole
FL/FR |
2- methyl pyrazine
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 |
gamma- aminobutyric acid
FL |
amyl mercaptan
FL |
1,2- butane dithiol
FL |
2-(2- butyl)-4,5-dimethyl-3-thiazoline
FL |
cyclopropyl (E,Z)-2,6-nonadienamide
FL |
2,5- diethyl thiazole
FL |
dihydro-2,4,6-trimethyl-1,3,5(4H)-dithiazine
FL |
dimethyl tetrasulfide
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 |
ethyl (E,Z)-2,6-nonadienamide
FL |
S- ethyl 2-acetyl aminoethane thioate
FL |
ethyl 3-mercaptopropionate
FL/FR |
ethyl 4-(acetyl thio) butyrate
FL |
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 |
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 thio) ethanol
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 |
2- methyl-3-furyl tetrasulfide
FL |
3-((2- methyl-3-furyl)thio)-4-heptanone
FL |
4-((2- methyl-3-furyl)thio)-5-nonanone
FL |
1,9- nonane dithiol
FL |
peanut dithiazine
FL |
1- phenethyl mercaptan
FL/FR |
1,3- propane dithiol
FL |
iso propyl disulfide
FL |
thiazole
FL |
3- thienyl mercaptan
FL |
thioacetic acid
FL |
|
3,5- diisopropyl-1,2,4-trithiolane
FL |
N-(2-(3,4- dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
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 |
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 |
| cocoa |
butyraldehyde
FL |
| coffee |
coffee difuran
FL/FR |
2- ethyl-4-methyl thiazole
FL/FR |
| earthy |
difurfuryl sulfide
FL |
1,8- octane dithiol
FL |
| eggy |
iso propyl mercaptan
FL |
| fatty |
(E,E)-2,4- decadienal
FL |
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 |
| herbal |
massoia bark oil
FL |
| meaty |
4- allyl-2,6-dimethoxyphenol
FL |
benzothiazole
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 |
4- furfuryl thio-2-pentanone
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 |
propyl 2-methyl-3-furyl disulfide
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 |
2- ethoxythiazole
FL |
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 |
4,5- dimethyl-2-ethyl-3-thiazoline
FL/FR |
methyl benzoxole
FL/FR |
2- methyl pyrazine
FL/FR |
nutty pyrazine
FL/FR |
nutty thiazole
FL |
| onion |
ethyl 2-mercaptopropionate
FL/FR |
furfuryl isopropyl sulfide
FL |
methionol
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 |
| savory |
N-(2,4- dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
FL |
N-( heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
FL |
N1-(2- methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
FL |
N1-(2- methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
FL |
| 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 |
2,4,6- trithiaheptane 10% in triacetin
FL |
| vegetable |
tyramine
FL |
| wasabi |
2-( methyl thio) ethyl acetate
FL |
| woody |
ortho- guaiacol
FL/FR |
| yeasty |
faex extracts
FL |
Potential Uses:
Occurrence (nature, food, other): note
Synonyms:
| 1,3- | diisopropyl acetonyl 2-methyl-3-furyl sulfide | | 1,3- | diisopropylacetonyl 2-methyl-3-furyl sulfide | | 2,6- | dimethyl-3-((2-methyl-3-furyl)sulfanyl)heptan-4-one | | 2,6- | dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one | | 2,6- | dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one | | 2,6- | dimethyl-3-[(2-methyl-3-furyl)sulfanyl]heptan-4-one | | 2,6- | dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone | | 2,6- | dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one | | 4- | heptanone, 2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]- | | 3-2- | methyl-3-furyl thio-2,6-dimethyl-1,4-heptanone | | 3-((2- | methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone | | 3-[(2- | methyl-3-furyl)thiol]-2,6-dimethyl-4-heptanone |
Articles:
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