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2-phenethyl isothiocyanate
General Material Information
| Preferred name | 2-phenethyl isothiocyanate |
| Trivial Name | Phenethyl isothiocyanate |
| Short Description | 2-isothiocyanatoethylbenzene |
| Formula | C9 H9 N S |
| CAS Number | 2257-09-2 |
| FEMA Number | 4014 |
| Flavis Number | 12.193 |
| ECHA Number | 218-855-5 |
| FDA UNII | 6U7TFK75KV |
| Nikkaji Number | J41.504I |
| Beilstein Number | 2084162 |
| MDL | MFCD00004821 |
| COE Number | 11495 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1563 phenethyl isothiocyanate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2257-09-2 ; PHENETHYL 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-isothiocyanatoethylbenzene | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 2257-09-2 |
| Pubchem (cid): | 16741 |
| Pubchem (sid): | 134983956 |
| 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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB38445 |
| FooDB: | FDB017803 |
| Export Tariff Code: | 2930.90.2900 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 163.24273681641 |
| Boiling Point | 139 to 140°C @ 11 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.007 mmHg @ 25 °C |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 3.47 |
| Solubility | |
| alcohol | Yes |
| water, 110 mg/L @ 20 °C (exp) | Yes |
| heptane | Yes |
| triacetin | Yes |
Organoleptic Properties
| Odor Type: Sulfurous | |
| green, horseradish, gooseberry, watercress | |
| General comment | At 0.01 % in propylene glycol. green horseradish gooseberry watercress |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Fruit , Reseda |
| Flavoring purposes | Cauliflower , Cream sour cream , Gooseberry , Horseradish , Mustard |
| Other purposes | Truffle , Watercress nasturtium |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. R 42 - May cause sensitisation by inhalation. S 01/02 - Keep locked up and out of the reach of children. 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 28 - After contact with skin, wash immediately with plenty of water. 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: | |
| intravenous-mouse LD50 50 mg/kg Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962. intraperitoneal-mouse LDLo 100 mg/kg Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971. oral-mouse LD50 700 mg/kg Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962. intraperitoneal-rat LDLo 100 mg/kg Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969. | |
| Dermal Toxicity: | |
| subcutaneous-mouse LD50 150 mg/kg Journal of Agricultural and Food Chemistry. Vol. 10, Pg. 30, 1962. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| 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) | ||
| 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: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 8.00000 | 80.00000 | |
| beverages(nonalcoholic): | 0.15000 | 4.00000 | |
| beverages(alcoholic): | 0.75000 | 7.50000 | |
| breakfast cereal: | - | - | |
| cheese: | 0.18000 | 1.80000 | |
| chewing gum: | 8.00000 | 80.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.75000 | 7.50000 | |
| egg products: | 0.75000 | 7.50000 | |
| fats / oils: | 0.75000 | 7.50000 | |
| fish products: | 0.75000 | 7.50000 | |
| frozen dairy: | 1.50000 | 15.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 1.50000 | 15.00000 | |
| granulated sugar: | - | - | |
| gravies: | 0.75000 | 7.50000 | |
| hard candy: | 1.50000 | 20.00000 | |
| imitation dairy: | 1.00000 | 10.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | 1.50000 | 15.00000 | |
| meat products: | 0.75000 | 7.50000 | |
| milk products: | 0.30000 | 3.00000 | |
| nut products: | 3.00000 | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 8.00000 | 50.00000 | |
| snack foods: | 1.50000 | 15.00000 | |
| soft candy: | 1.50000 | 15.00000 | |
| soups: | 0.15000 | 1.50000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 85: Consideration of miscellaneous nitrogen-containing substances evaluated by JECFA (65th meeting)[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 38 (FGE.38)[1] 3-Butenyl isothiocyanate - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| EPI System: View |
| ClinicalTrials.gov:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2257-09-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :16741 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2206 |
| WGK Germany:3 |
| 2-isothiocyanatoethylbenzene |
| Chemidplus:0002257092 |
| RTECS:NX9115000 for cas# 2257-09-2 |