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| IUPAC name : | 1-isothiocyanato-4-methylsulfanylbutane |
| InChI : | InChI=1/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 |
| InChIKey : | IHQDGXUYTSZGOG-UHFFFAOYAE |
| SMILES : | CSCCCCN=C=S |
| cas number : | 4430-36-8 |
| fema number : | 4414 |
| molar refractivity : | 48.20 ± 0.5 cm3 |
| parachor : | 376.5 ± 8.0 cm3 |
| index of refraction : | 1.530 ± 0.05 |
| surface tension : | 34.0 ± 7.0 dyne/cm |
| density : | 1.03 ± 0.1 g/cm3 |
| polarizability : | 19.10 ± 0.5 10-24cm3 |
| xlogp : | 3.50 |
| molecular weight : | 161.2882400 |
| formula : | C6 H11 N S2 |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor strength : | high ,
recommend smelling in a 0.01 % solution or less |
odor description :
| cabbage |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| boiling point : | 250.00 - 251.00 °C. @ 760.00 mm Hg
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| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 221.00 °F. TCC ( 105.00 °C. )
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| recommendation for 4-methyl thiobutyl isothiocyanate 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 : 23. |
| 4414 | average usual ppm | average maximum ppm |
| baked goods : | - | - |
| beverages(nonalcoholic) : | 1.00000 | 10.00000 |
| beverages(alcoholic) : | 1.00000 | 10.00000 |
| breakfast cereal : | - | - |
| cheese : | 0.50000 | 5.00000 |
| chewing gum : | 5.00000 | 50.00000 |
| condiments / relishes : | 2.00000 | 20.00000 |
| confectionery froastings : | - | - |
| egg products : | - | - |
| fats / oils : | - | - |
| fish products : | - | - |
| frozen dairy : | - | - |
| fruit ices : | - | - |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 2.00000 | 20.00000 |
| imitation dairy : | - | - |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | - | - |
| milk products : | - | - |
| nut products : | 0.50000 | 5.00000 |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | - | - |
| snack foods : | 0.50000 | 5.00000 |
| soft candy : | 2.00000 | 20.00000 |
| soups : | 0.50000 | 5.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
| safety links : | |
| chemidplus : | 004430368 |
| epa-srs : | 4430-36-8 |
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| other : | |
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| references : | |
| pubchem : | 655206 |
| NIST Chemistry WebBook : | 2472800717 |
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