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| IUPAC name : | 3-(ethylsulfanyl)butan-1-ol |
| InChI : | InChI=1/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
| InChIKey : | RNFXBUGJWZOUJT-UHFFFAOYAM |
| SMILES : | CC(CCO)SCC |
| cas number : | 117013-33-9 |
| fema number : | 4282 |
| jecfa number : | 1703 |
| molar refractivity : | 39.33 ± 0.3 cm3 |
| parachor : | 335.6 ± 4.0 cm3 |
| index of refraction : | 1.476 ± 0.02 |
| surface tension : | 33.5 ± 3.0 dyne/cm |
| density : | 0.962 ± 0.06 g/cm3 |
| polarizability : | 15.59 ± 0.5 10-24cm3 |
| XlogP : | 1.55 |
| molecular weight : | 134.2397600 |
| formula : | C6 H14 O S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor type : | cooked |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in propylene glycol. | cooked roasted nutty |
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 : | 0.94100 to 0.94700 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.830 to 7.880
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| refractive index : | 1.46800 to 1.47600 @ 20.00 °C.
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| boiling point : | 79.00 to 81.00 °C. @ 1.00 mm Hg
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| boiling point : | 154.00 to 155.00 °C. @ 760.00 mm Hg
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| flash point : | 198.00 °F. TCC ( 92.22 °C. )
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| logP (o/w) : | 1.28 |
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-(ethyl thio) butanol usage levels up to : |
| | 0.0300 % in the fragrance concentrate.
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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 : 23 |
| | average usual ppm | average maximum ppm |
| baked goods : | 10.00000 | 50.00000 |
| beverages(nonalcoholic) : | 1.00000 | 10.00000 |
| beverages(alcoholic) : | 1.00000 | 10.00000 |
| breakfast cereal : | 5.00000 | 10.00000 |
| cheese : | 1.00000 | 10.00000 |
| chewing gum : | - | - |
| condiments / relishes : | 2.00000 | 10.00000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | 2.00000 | 10.00000 |
| hard candy : | 10.00000 | 20.00000 |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 3.00000 | 20.00000 |
| milk products : | 2.00000 | 10.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | 2.00000 | 10.00000 |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 5.00000 | 30.00000 |
| snack foods : | 5.00000 | 30.00000 |
| soft candy : | 2.00000 | 10.00000 |
| soups : | 1.00000 | 10.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
safety references :
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| EPI System : | view |
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| | 3-(ethylsulfanyl)butan-1-ol
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| chemidplus : | 117013-33-9 |
| EPA Substance Registry Services : | 117013-33-9 |
references :
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| | 3-(ethylsulfanyl)butan-1-ol
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| jecfa number : | 1703 |
| pubchem : | 117013-33-9 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |