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| IUPAC name : | methyl 3-sulfanylbutanoate |
| InChI : | InChI=1/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3 |
| InChIKey : | BHDKXXOGPCSBQI-UHFFFAOYAK |
| SMILES : | CC(CC(=O)OC)S |
| cas number : | 54051-19-3 |
| fema number : | 4167 |
| jecfa number : | 1674 |
| fl. number : | 12.290 |
| molar refractivity : | 34.84 ± 0.3 cm3 |
| parachor : | 305.0 ± 4.0 cm3 |
| index of refraction : | 1.452 ± 0.02 |
| surface tension : | 31.2 ± 3.0 dyne/cm |
| density : | 1.040 ± 0.06 g/cm3 |
| polarizability : | 13.81 ± 0.5 10-24cm3 |
| xlogp : | 1.00 |
| molecular weight : | 134.1967000 |
| formula : | C5 H10 O2 S |
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| fda reg : | unspecified |
h. number : | unspecified |
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| organoleptics : | |
odor description :
| pungent onion |
| properties : | |
| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.05300 - 1.05700 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.762 to 8.795
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| refractive index : | 1.45300 - 1.45900 @ 20.00 °C.
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| boiling point : | 171.00 - 172.00 °C. @ 760.00 mm Hg
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| boiling point : | 75.00 °C. @ 16.00 mm Hg
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| logp : | 1.22 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 137.00 °F. TCC ( 58.33 °C. )
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| recommendation for methyl 3-mercaptobutanoate 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). |
| publication number : 22. |
| 4167 | average usual ppm | average maximum ppm |
| baked goods : | 0.50000 | 1.00000 |
| beverages(nonalcoholic) : | 0.20000 | 1.00000 |
| beverages(alcoholic) : | 0.20000 | 0.40000 |
| breakfast cereal : | - | - |
| cheese : | - | - |
| chewing gum : | 1.00000 | 2.00000 |
| condiments / relishes : | 0.20000 | 0.40000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | 0.30000 | 0.60000 |
| fruit ices : | - | - |
| gelatins / puddings : | 0.30000 | 0.60000 |
| granulated sugar : | - | - |
| gravies : | 0.20000 | 0.40000 |
| hard candy : | 0.40000 | 0.80000 |
| imitation dairy : | 0.20000 | 0.40000 |
| instant coffee / tea : | 0.20000 | 0.40000 |
| jams / jellies : | - | - |
| meat products : | - | - |
| milk products : | 0.20000 | 0.40000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | - | - |
| snack foods : | - | - |
| soft candy : | 0.30000 | 0.60000 |
| soups : | 0.20000 | 0.40000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
| safety links : | |
| chemidplus : | 54051-19-3 |
| epa-srs : | 54051-19-3 |
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| other : | |
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| references : | |
| jecfa number : | 1674 |
| fl. number : | 12.290 |
| pubchem : | 45645740 |
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