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| IUPAC name : | ethyl 4-acetylsulfanylbutanoate |
| InChI : | InChI=1/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3 |
| InChIKey : | AKUUBUQNHOTPHG-UHFFFAOYAD |
| SMILES : | O=C(C)SCCCC(=O)OCC |
| cas number : | 104228-51-5 |
| fema number : | 3974 |
| jecfa number : | 1295 |
| fl. number : | 12.257 |
| molar refractivity : | 48.91 ± 0.3 cm3 |
| parachor : | 430.8 ± 4.0 cm3 |
| index of refraction : | 1.470 ± 0.02 |
| surface tension : | 36.6 ± 3.0 dyne/cm |
| density : | 1.086 ± 0.06 g/cm3 |
| polarizability : | 19.39 ± 0.5 10-24cm3 |
| molecular weight : | 190.2599600 (IUPAC) |
| formula : | C8 H14 O3 S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor type : | sulfurous |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description:
at 0.10 % in propylene glycol. | sulfury meaty |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.07300 to 1.08300 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.939 to 9.022
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| refractive index : | 1.46800 to 1.47200 @ 20.00 °C.
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| boiling point : | 262.00 °C. @ 760.00 mm Hg
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| acid value : | 2.00 max. KOH/g
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| flash point : | 231.00 °F. TCC ( 110.56 °C. )
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| logP (o/w) : | 1.74 |
safety :
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| Oral Toxicity(LD50) : | |
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Not determined
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| Dermal Toxicity(LD50) : | |
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Not determined
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 3.40 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 4.00 (μg/capita/day) |
| Structure Class : | I |
| Category : | flavoring agents |
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| recommendation for ethyl 4-(acetyl thio) butyrate fragrance usage levels up to : |
| | not for fragrance use.
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| 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 on the "LIBRARY" link. |
| publication number : 20 |
| | average usual ppm | average maximum ppm |
| baked goods : | 5.00000 | 10.00000 |
| beverages(nonalcoholic) : | 2.00000 | 4.00000 |
| beverages(alcoholic) : | 2.00000 | 4.00000 |
| breakfast cereal : | - | - |
| cheese : | - | - |
| chewing gum : | 4.00000 | 8.00000 |
| condiments / relishes : | 2.00000 | 4.00000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | 3.00000 | 6.00000 |
| fruit ices : | 3.00000 | 6.00000 |
| gelatins / puddings : | 3.00000 | 6.00000 |
| granulated sugar : | 15.00000 | 30.00000 |
| gravies : | - | - |
| hard candy : | 2.00000 | 4.00000 |
| imitation dairy : | 3.00000 | 6.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | - | - |
| milk products : | 2.00000 | 4.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | - | - |
| snack foods : | 2.00000 | 4.00000 |
| soft candy : | 3.00000 | 6.00000 |
| soups : | 3.00000 | 6.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
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ethyl 4-acetylsulfanylbutanoate |
| chemidplus : | 104228-51-5 |
| EPA Substance Registry Services : | 104228-51-5 |
references :
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| |
ethyl 4-acetylsulfanylbutanoate |
| fl. number : | 12.257 |
| jecfa number : | 1295 |
| pubchem : | 104228-51-5 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |