isobutyl isothiocyanate
1-isothiocyanato-2-methylpropane
Identification
| Name | isobutyl isothiocyanate |
| IUPAC | 1-isothiocyanato-2-methylpropane |
| CAS Number | 591-82-2 |
| EINECS | 209-733-2 |
| FDA UNII | A498ZC6Z4F |
| Molecular Formula | C5 H9 N S |
| Molecular Weight | 115.19873000 |
| MDL Number | MFCD00022062 |
| Nikkaji Number | J6.759H |
| Beilstein | 1740371 |
| XlogP3 | 2.80 (est) |
Regulatory
| JECFA Food Flavoring | 1886 isobutyl isothiocyanate |
| FEMA Number | 4424 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 591-82-2 ; ISOBUTYL ISOTHIOCYANATE |
Physical Properties
| Appearance | pale yellow to yellow clear liquid (est) |
| Assay | 97.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.93500 to 0.94500 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.780 to 7.863 |
| Refractive Index | 1.49100 to 1.49900 @ 20.00 °C. |
| Boiling Point | 160.00 °C. @ 760.00 mm Hg, 72.00 to 73.00 °C. @ 30.00 mm Hg |
| Vapor Pressure | 4.730000 mmHg @ 25.00 °C. |
| Flash Point | 75.00 °F. TCC ( 23.89 °C. ) |
| logP (o/w) | 2.820 |
| Soluble in | alcohol |
| Insoluble in | water |
| Similar Items | note |
Organoleptic Properties
| Odor Description | green |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for isobutyl isothiocyanate usage levels up to | not for fragrance use. |
| baked goods | - |
| beverages(nonalcoholic) | 1.00000 |
| beverages(alcoholic) | 1.00000 |
| breakfast cereal | - |
| cheese | 0.50000 |
| chewing gum | 2.00000 |
| condiments / relishes | 5.00000 |
| confectionery froastings | - |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | - |
| hard candy | 1.00000 |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | - |
| milk products | - |
| nut products | 0.50000 |
| other grains | 0.10000 |
| poultry | - |
| processed fruits | - |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | 0.50000 |
| snack foods | 0.50000 |
| soft candy | 1.00000 |
| soups | 0.50000 |
| sugar substitutes | - |
| sweet sauces | - |
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Potential Uses
Natural Occurrence
Synonyms
iso
butyl mustard oil
iso
butylisothiocyanate
2-
methyl propyl isothiocyanate
2-
methylpropanisothiocyanate
2-
methylpropyl isothiocyanate
propane, 1-isothiocyanato-2-methyl-
propane,1-isothiocyanato-2-methyl-
1-iso
thiocyanato-2-methyl propane
1-iso
thiocyanato-2-methyl-propane
1-iso
thiocyanato-2-methylpropane
iso
thiocyanic acid isobutyl ester
iso
thiocyanic acid, isobutyl ester
PubMed:
Response surface optimization and identification of isothiocyanates produced from broccoli sprouts.
PubMed:
Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori.
PubMed:
Trypanocidal and antileukaemic effects of the essential oils of Hagenia abyssinica, Leonotis ocymifolia, Moringa stenopetala, and their main individual constituents.