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| IUPAC name : | 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one |
| InChI : | InChI=1/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3 |
| InChIKey : | AOEYNSLUBHRZPA-UHFFFAOYAA |
| SMILES : | Cc1occc1SC(C)C(C)=O |
| cas number : | 61295-44-1 |
| fema number : | 4056 |
| jecfa number : | 1525 |
| fl. number : | 13.190 |
| molar refractivity : | 50.48 ± 0.4 cm3 |
| parachor : | 412.9 ± 6.0 cm3 |
| index of refraction : | 1.520 ± 0.03 |
| surface tension : | 38.4 ± 5.0 dyne/cm |
| density : | 1.11 ± 0.1 g/cm3 |
| polarizability : | 20.01 ± 0.5 10-24cm3 |
| molecular weight : | 184.2553800 |
| formula : | C9 H12 O2 S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor type : | spicy |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in dipropylene glycol. | spicy floral |
properties :
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| appearence : | colorless clear liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.10400 to 1.11000 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.186 to 9.236
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| refractive index : | 1.51000 to 1.51600 @ 20.00 °C.
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| boiling point : | 70.00 °C. @ 0.75 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | 209.00 °F. TCC ( 98.33 °C. )
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| logP (o/w) : | 2.00 |
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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| recommendation for (±)-3-((2-methyl-3-furyl)thio)-2-butanone 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 : 21 |
| | average usual ppm | average maximum ppm |
| 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 : | 0.00400 | 0.04000 |
| hard candy : | - | - |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.00100 | 0.01000 |
| milk products : | - | - |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | 0.00100 | 0.01000 |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 10.00000 | 100.00000 |
| snack foods : | 0.00100 | 0.01000 |
| soft candy : | - | - |
| soups : | 0.00300 | 0.03000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
safety references :
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| EPI System : | view |
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| | 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one
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| chemidplus : | 61295-44-1 |
| EPA Substance Registry Services : | 61295-44-1 |
references :
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| | 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one
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| fl. number : | 13.190 |
| jecfa number : | 1525 |
| pubchem : | 61295-44-1 |
other :
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