2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
2,6-dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
 
Notes:
Flavouring ingredient
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      Product(s):
      61295-51-0 2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one
       
  • CSA
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CAS Number: 61295-51-0Picture of molecule3D/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 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:
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
JECFA Food Flavoring: 1086  2,6-dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
DG SANTE Food Flavourings: 13.075  2,6-dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one
FEMA Number: 3538 2,6-dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):61295-51-0 ; 2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE
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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
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Organoleptic Properties:
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 
Odor Description:
at 0.10 % in propylene glycol. 
meaty
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
4-Heptanone,2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]-
BOC Sciences
For experimental / research use only.
2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one
Parchem
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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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 ppmaverage 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: --
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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
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
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References:
 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 61295-51-0
Pubchem (cid): 62183
Pubchem (sid): 135020949
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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): HMDB37154
FooDB: FDB016149
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
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Potential Blenders and core components note
 
For Odor
alliaceous
 dimethyl trisulfideFL/FR
 rum etherFL/FR
coffee
 coffee difuranFL/FR
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
 nutty pyrazineFL/FR
fermented
 ethyl crotonateFL/FR
fruity
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
green
2-heptyl furanFL/FR
(E,Z)-2,6-nonadienalFL/FR
 meaty dithianeFL/FR
4-methyl nonanoic acidFL/FR
 sulfurolFL/FR
 sulfuryl acetateFL/FR
moldy
 strawberry furanone methyl etherFL/FR
 hazelnut pyrazineFL/FR
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
2-ethyl-4-methyl thiazoleFL/FR
2-methyl pyrazineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
phenolic
2,3-dimethyl benzofuranFL/FR
ortho-guaiacolFL/FR
4-vinyl phenolFL/FR
 pyroligneous acidsFL/FR
 benzothiazoleFL/FR
 ethyl 2-mercaptopropionateFL/FR
 ethyl 3-mercaptopropionateFL/FR
 fish thiolFL/FR
2-mercaptopropionic acidFL/FR
4-methyl 4-mercaptopentan-2-one 1% solutionFL/FR
2-(methyl thio) phenolFL/FR
1-phenethyl mercaptanFL/FR
tobacco
 methyl benzoxoleFL/FR
 
For Flavor
 
No flavor group found for these
4-acetyl-2-methyl pyrimidineFL
gamma-aminobutyric acidFL
 amyl mercaptanFL
1,2-butane dithiolFL
2-(2-butyl)-4,5-dimethyl-3-thiazolineFL
 cyclopropyl (E,Z)-2,6-nonadienamideFL
2,5-diethyl thiazoleFL
 dihydro-2,4,6-trimethyl-1,3,5(4H)-dithiazineFL
 dimethyl tetrasulfideFL
bis(2,5-dimethyl-3-furyl) disulfideFL
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
2,5-dimethyl-3-thiofuroyl furanFL
 ethyl (E,Z)-2,6-nonadienamideFL
S-ethyl 2-acetyl aminoethane thioateFL
 ethyl 3-mercaptopropionateFL/FR
 ethyl 4-(acetyl thio) butyrateFL
2-ethyl-3-methyl thiopyrazineFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
2-hexyl thiopheneFL
1-(3-hydroxy-5-methyl-2-thienyl) ethanoneFL
 massoia bark oilFL
4-mercapto-3-methyl-2-butanolFL
4-methyl 4-mercaptopentan-2-one 1% solutionFL/FR
 methyl dihydrofuran thiolFL
2-methyl thiazolidineFL
2-(methyl thio) ethanolFL
2-methyl-1-butane thiolFL
4-methyl-2-(methyl thiomethyl)-2-hexenalFL
2-methyl-2-thiazolineFL
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-furyl tetrasulfideFL
3-((2-methyl-3-furyl)thio)-4-heptanoneFL
4-((2-methyl-3-furyl)thio)-5-nonanoneFL
1,9-nonane dithiolFL
 peanut dithiazineFL
1-phenethyl mercaptanFL/FR
1,3-propane dithiolFL
 propyl 2-methyl-3-furyl disulfideFL
isopropyl disulfideFL
 thiazoleFL
3-thienyl mercaptanFL
 thioacetic acidFL
3,5-diisopropyl-1,2,4-trithiolaneFL
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amideFL
3,5-dimethyl-1,2,4-trithiolaneFL
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamideFL
2,4-dimethyl-3-oxazolineFL
4-mercapto-2-pentanone 1% in acetoinFL
2-methyl-1-methyl thio-2-buteneFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
1-(2-thienyl) butanoneFL
alliaceous
 allyl disulfideFL
1,3-butane dithiolFL
 cyclopentyl mercaptanFL
 dimethyl trisulfideFL/FR
3-mercapto-2-pentanoneFL
3-tetrahydrothiophenoneFL
 tropical thiazoleFL/FR
burnt
 bacon dithiazineFL
1,6-hexane dithiolFL
 rum etherFL/FR
chemical
2,3-dimethyl benzofuranFL/FR
2,5-dimethyl furanFL
cocoa
 butyraldehydeFL
coffee
 coffee difuranFL/FR
2-ethyl-4-methyl thiazoleFL/FR
earthy
 difurfuryl sulfideFL
1,8-octane dithiolFL
eggy
isopropyl mercaptanFL
fatty
(E,E)-2,4-decadienalFL
2-heptyl furanFL/FR
4-methyl nonanoic acidFL/FR
2-pentyl thiopheneFL
fruity
 tropical trithianeFL/FR
green
4-methyl thiazoleFL
(E,Z)-2,6-nonadienalFL/FR
4-penten-1-yl acetateFL
meaty
4-allyl-2,6-dimethoxyphenolFL
 benzothiazoleFL/FR
2,6-dimethyl thiophenolFL
2,5-dimethyl-3-furan thiolFL
1,1-ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%FL
 furfuryl 2-methyl-3-furyl disulfideFL
4-furfuryl thio-2-pentanoneFL
 meaty dithianeFL/FR
3-mercapto-2-butanoneFL
(R,S)-2-mercapto-3-butanolFL
2-mercaptomethyl pyrazineFL
2-mercaptopropionic acidFL/FR
2-methyl 3-(methyl thio) furanFL
2-(methyl thio) phenolFL/FR
 methyl thiofuryl butanalFL
12-methyl tridecanalFL
bis(2-methyl-3-furyl) disulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
2-methyl-3-tetrahydrofuran thiolFL
2-methyl-3-thioacetoxytetrahydrofuranFL
 phenyl mercaptanFL
 propyl 2-mercaptopropionateFL
 pyrazinyl ethane thiolFL
2-pyridinyl methane thiolFL
 sulfurolFL/FR
 sulfuryl acetateFL/FR
 thialdineFL
ortho-thiocresolFL
ortho-thioguaiacolFL
metallic
2,5-dihydroxy-1,4-dithianeFL
moldy
 strawberry furanone methyl etherFL/FR
musty
2-ethoxythiazoleFL
 hazelnut pyrazineFL/FR
nutty
3-acetyl-2,5-dimethyl thiopheneFL
2-acetyl-4-methyl thiazoleFL
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
4,5-dimethyl-2-ethyl-3-thiazolineFL/FR
 methyl benzoxoleFL/FR
2-methyl pyrazineFL/FR
 nutty pyrazineFL/FR
 nutty thiazoleFL
onion
 ethyl 2-mercaptopropionateFL/FR
 furfuryl isopropyl sulfideFL
 methionolFL
phenolic
2-ethyl benzene thiolFL
4-vinyl phenolFL/FR
popcorn
2-propionyl-2-thiazolineFL
radish
3-(methyl thio) propyl mercaptoacetateFL
roasted
 hexyl mercaptanFL
rummy
 ethyl crotonateFL/FR
savory
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamideFL
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamideFL
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamideFL
smoky
 prosopis juliflora wood extractFL
 pyroligneous acidsFL/FR
sulfurous
2,3-butane dithiolFL
 ethyl methyl sulfideFL
S-ethyl thioacetateFL
 fish thiolFL/FR
 methyl 2-methyl-3-furyl disulfideFL
3-methyl-2-butane thiolFL
2-naphthyl mercaptanFL
 roasted butanolFL
2,4,6-trithiaheptane 10% in triacetinFL
vegetable
 tyramineFL
wasabi
2-(methyl thio) ethyl acetateFL
woody
ortho-guaiacolFL/FR
yeasty
 faex extractsFL
 
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Potential Uses:
 meatFL
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Occurrence (nature, food, other): note
 not found in nature
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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
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