2-phenethyl isothiocyanate
2-isothiocyanatoethylbenzene
Identification
| Name | 2-phenethyl isothiocyanate |
| IUPAC | 2-isothiocyanatoethylbenzene |
| CAS Number | 2257-09-2 |
| EINECS | 218-855-5 |
| FDA UNII | 6U7TFK75KV |
| Molecular Formula | C9 H9 N S |
| Molecular Weight | 163.24273000 |
| MDL Number | MFCD00004821 |
| Nikkaji Number | J41.504I |
| Beilstein | 2084162 |
| CoE Number | 11495 |
| XlogP3 | 3.50 (est) |
Regulatory
| JECFA Food Flavoring | 1563 phenethyl isothiocyanate |
| DG SANTE Food Flavourings | 12.193 phenethyl isothiocyanate |
| FEMA Number | 4014 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 2257-09-2 ; PHENETHYL ISOTHIOCYANATE |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 97.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Boiling Point | 139.00 to 140.00 °C. @ 11.00 mm Hg |
| Acid Value | 1.00 max. KOH/g |
| Vapor Pressure | 0.007000 mmHg @ 25.00 °C. (est) |
| Flash Point | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w) | 3.470 |
| Soluble in | alcohol |
| Similar Items | note |
Cosmetic Information
| CosIng | cosmetic data |
| Cosmetic Uses | perfuming agents |
Organoleptic Properties
| Odor Description | at 0.01 % in propylene glycol. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | intravenous-mouse LD50 50 mg/kg |
| Dermal Toxicity | subcutaneous-mouse LD50 150 mg/kg |
| 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 | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.34 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | 0.50 (μg/capita/day) |
| Threshold of Concern | 540 (μg/person/day) |
| baked goods | 8.00000 |
| beverages(nonalcoholic) | 0.15000 |
| beverages(alcoholic) | 0.75000 |
| breakfast cereal | - |
| cheese | 0.18000 |
| chewing gum | 8.00000 |
| condiments / relishes | - |
| confectionery froastings | 0.75000 |
| egg products | 0.75000 |
| fats / oils | 0.75000 |
| fish products | 0.75000 |
| frozen dairy | 1.50000 |
| fruit ices | - |
| gelatins / puddings | 1.50000 |
| granulated sugar | - |
| gravies | 0.75000 |
| hard candy | 1.50000 |
| imitation dairy | 1.00000 |
| instant coffee / tea | - |
| jams / jellies | 1.50000 |
| meat products | 0.75000 |
| milk products | 0.30000 |
| nut products | 3.00000 |
| other grains | - |
| poultry | - |
| processed fruits | - |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | 8.00000 |
| snack foods | 1.50000 |
| soft candy | 1.50000 |
| soups | 0.15000 |
| sugar substitutes | - |
| sweet sauces | - |
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