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| IUPAC name : | 1-isothiocyanato-5-methylsulfanylpentane |
| InChI : | InChI=1/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3 |
| InChIKey : | HBVIMVJTUQNSEP-UHFFFAOYAB |
| SMILES : | CSCCCCCN=C=S |
| cas number : | 4430-42-6 |
| fema number : | 4416 |
| jecfa number : | 1896 |
| molar refractivity : | 52.80 ± 0.5 cm3 |
| parachor : | 415.1 ± 8.0 cm3 |
| index of refraction : | 1.525 ± 0.05 |
| surface tension : | 33.8 ± 7.0 dyne/cm |
| density : | 1.01 ± 0.1 g/cm3 |
| polarizability : | 20.93 ± 0.5 10-24cm3 |
| xlogp : | 3.80 |
| molecular weight : | 175.3148200 |
| formula : | C7 H13 N S2 |
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| fda reg : | unspecified |
h. number : | unspecified |
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| organoleptics : | |
| odor strength : | high ,
recommend smelling in a 0.01 % solution or less |
odor description :
at 0.01 % in propylene glycol. | cabbage radish |
| properties : | |
| appearence : | colorless to pale yellow clear liquid |
| assay : | 96.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.05500 - 1.06100 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.789 to 8.839
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| refractive index : | 1.54200 - 1.54800 @ 20.00 °C.
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| boiling point : | 267.00 - 268.00 °C. @ 760.00 mm Hg
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| boiling point : | 131.00 - 133.00 °C. @ 4.00 mm Hg
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| logp : | 2.67 |
| shelf life : | 12.00 month(s) or longer if stored properly. |
| Storage : | refrigerate in tightly sealed containers. |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 240.00 °F. TCC ( 115.56 °C. )
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| recommendation for 5-methyl thiopentyl 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. |
| 4416 | 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 : | 2.00000 | 20.00000 |
| 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 : | 1.00000 | 5.00000 |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 1.00000 | 5.00000 |
| snack foods : | 1.00000 | 5.00000 |
| soft candy : | 2.00000 | 20.00000 |
| soups : | 1.00000 | 5.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | - | - |
| safety links : | |
| chemidplus : | 004430426 |
| epa-srs : | 4430-42-6 |
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| other : | |
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| references : | |
| jecfa number : | 1896 |
| pubchem : | 781408 |
| NIST Chemistry WebBook : | 3382756436 |
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