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isopropyl isothiocyanate
General Material Information
| Preferred name | isopropyl isothiocyanate |
| Trivial Name | Isopropyl isothiocyanate |
| Short Description | 2-isothiocyanatopropane |
| Formula | C4 H7 N S |
| CAS Number | 2253-73-8 |
| FEMA Number | 4425 |
| ECHA Number | 218-851-3 |
| FDA UNII | 46561PKP9T |
| Nikkaji Number | J33.556H |
| MDL | MFCD00037830 |
| xLogP3-AA | 2.40 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1888 isopropyl isothiocyanate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2253-73-8 ; ISOPROPYL ISOTHIOCYANATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 2-isothiocyanatopropane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 75263 |
| Pubchem (sid): | 135031564 |
| Pherobase: | View |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| FooDB: | FDB009653 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| BOC Sciences | DeLong Chemicals America |
| Penta International | Santa Cruz Biotechnology |
| Sigma-Aldrich: Aldrich | TCI AMERICA |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 101.17179107666 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.88 to 7.947 |
| Refractive Index | 1.489 to 1.497 @ 20 °C |
| Boiling Point | 136 to 138°C @ 760 mm Hg |
| Boiling Point | 29 to 30°C @ 10 mm Hg |
| Vapor Pressure | 7.583 mmHg @ 25 °C |
| Flash Point TCC Value | 40 °C TCC |
| logP (o/w) | 1.997 est |
| Solubility | |
| alcohol | Yes |
| water, very slightly | Yes |
| water, 1508 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Alliaceous | |
| pungent, mustard | |
| General comment | At 0.01 % in propylene glycol. pungent mustard |
| Flavor Type: Alliaceous | |
| mustard | |
| General comment | Mustard |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 10 - Flammable. R 23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for isopropyl isothiocyanate usage levels up to: | |||
| not for fragrance use. | |||
| 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). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 2.00000 | 20.00000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | 0.50000 | 5.00000 | |
| chewing gum: | - | - | |
| condiments / relishes: | 10.00000 | 50.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | 1.00000 | 10.00000 | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 10.00000 | |
| hard candy: | - | - | |
| imitation dairy: | 1.00000 | 10.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.50000 | 5.00000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | 0.50000 | 5.00000 | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | 0.50000 | 5.00000 | |
| reconstituted vegetables: | 0.50000 | 5.00000 | |
| seasonings / flavors: | 5.00000 | 50.00000 | |
| snack foods: | 1.00000 | 10.00000 | |
| soft candy: | - | - | |
| soups: | 1.00000 | 5.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :75263 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1992 |
| WGK Germany:3 |
| 2-isothiocyanatopropane |
| Chemidplus:0002253738 |