3-((2-methyl-3-furyl)thio)-4-heptanone
3-[(2-methyl-3-furyl)thio]heptan-4-one
Identification
| Name | 3-((2-methyl-3-furyl)thio)-4-heptanone |
| IUPAC | 3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| CAS Number | 61295-41-8 |
| EINECS | 262-690-1 |
| FDA UNII | P0X95DWC8T |
| Molecular Formula | C12 H18 O2 S |
| Molecular Weight | 226.33886000 |
| MDL Number | MFCD01723735 |
| Nikkaji Number | J73.663E |
| CoE Number | 11922 |
Regulatory
| 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 |
| 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 |
| Insoluble in | water |
Organoleptic Properties
| Odor Description | at 0.10 % in propylene glycol. |
Safety Information
| Oral/Parenteral Toxicity | gavage-mouse LD50 [sex: M,F] 425 mg/kg |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| 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 |
| baked goods | - |
| 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 | - |
| hard candy | - |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | - |
| milk products | - |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | - |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | - |
| soups | - |
| sugar substitutes | - |
| sweet sauces | - |
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Potential Uses
Natural Occurrence
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
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