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| IUPAC name : | 3-isothiocyanatoprop-1-ene |
| InChI : | InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 |
| InChIKey : | ZOJBYZNEUISWFT-UHFFFAOYAS |
| SMILES : | C=CCN=C=S |
| (EINECS) number : | 200-309-2 |
| cas number : | 57-06-7 |
| beilstein number : | 0773748 |
| fema number : | 2034 |
| coe number : | 2110 |
| jecfa number : | 1560 |
| fl. number : | 12.025 |
| molar refractivity : | 31.17 ± 0.5 cm3 |
| parachor : | 249.8 ± 8.0 cm3 |
| index of refraction : | 1.484 ± 0.05 |
| surface tension : | 27.7 ± 7.0 dyne/cm |
| density : | 0.91 ± 0.1 g/cm3 |
| polarizability : | 12.35 ± 0.5 10-24cm3 |
| xlogp : | 2.00 |
| molecular weight : | 99.1542000 |
| formula : | C4 H5 N S |
| BioActivity Analysis : | 48413174 |
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| fda reg : | 172.515 |
h. number : | unspecified |
| organoleptics : | |
| odor type : | sulfurous |
| odor strength : | very high ,
recommend smelling in a 0.01 % solution or less |
odor description :
at 0.01 % in propylene glycol. | strong pungent lachrymatory |
| properties : | |
| appearence : | colorless to pale yellow clear liquid |
| assay : | 93.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.02000 - 1.02500 @ 15.00 °C.
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| pounds per gallon - calc. : | 8.505 to 8.547
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| specific gravity : | 1.01300 - 1.02000 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.429 to 8.487
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| refractive index : | 1.52700 - 1.53100 @ 20.00 °C.
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| melting point : | -102.50 - -101.00 °C. @ 760.00 mm Hg
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| boiling point : | 150.00 - 151.00 °C. @ 760.00 mm Hg
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| boiling point : | 73.00 - 74.00 °C. @ 50.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| logp : | 1.77 |
| safety : | |
| most important hazard(s) : |
T N - Toxic, Dangerous for the environment. |
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| Oral Toxicity(LD50) : |
Oral-Rat 112.00 mg/kg
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| Dermal Toxicity(LD50) : |
Skin-Rabbit 88.00 mg/kg
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| flash point ( Deg. F. ) : | 115.00 °F. TCC ( 46.11 °C. )
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| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for allyl isothiocyanate usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| recommendation for allyl isothiocyanate usage levels up to : |
| | 80.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 200-309-2 |
| rtecs : | NX8225000 for 57-06-7 |
| toxnet : | 57-06-7 |
| epa-srs : | 57-06-7 |
| pubchem : | 57-06-7 |
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| ifra : | ifra - ( Found under : Other materials ) |
| other : | |
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| references : | |