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radish isothiocyanate
Radish isothiocyanate is a sulfur-containing flavor compound with a pungent, rooty odor found in radish, horseradish, and other cruciferous vegetables.
General Material Description
Radish isothiocyanate, also known by its preferred IUPAC name 3-methylthiopropyl isothiocyanate, is a chemical compound with the molecular formula C5H9N S2. It features a characteristic pungent, earthy, and rooty odor reminiscent of horseradish and radish, contributing to the distinctive flavors of certain cruciferous vegetables. This isothiocyanate compound is part of a class of sulfur-containing organic molecules derived biosynthetically from glucosinolates in plants. Radish isothiocyanate occurs naturally in various plant sources including radish, horseradish root, cabbage leaves, cauliflower, wasabi, and seeds such as those from Iberis sempervirens. It is valued as a flavoring agent, imparting a typical vegetable-like and sulfurous note. More detailed molecular information and chemical properties can be accessed through databases such as PubChem. Production is typically through natural extraction from plant sources or chemical synthesis for flavor applications.
Occurrence, Applicability & Potential Uses
Radish isothiocyanate naturally occurs in a range of cruciferous plants including radish, horseradish root, wasabi, kohlrabi stem, cabbage leaf, cauliflower, Iberis sempervirens seed, and crucifer seeds. These plants biosynthesize the compound via enzymatic hydrolysis of glucosinolates, which imparts their characteristic pungent aroma and flavor. The compound’s primary application is as a flavoring agent, enhancing the sensory profiles of foods such as cabbage, garlic, horseradish, leek, mustard, onion, and radish. Due to its distinct sulfurous and rooty notes, it is employed to replicate or augment natural vegetable flavors in various culinary products. Regulatory considerations include FEMA (US) guidelines, under which it holds FEMA number 3312 as a flavoring substance generally recognized as safe for use in food. Its integration in formulations requires adherence to established concentration limits ensuring desirable sensory impact without compromising safety.
Physico-Chemical Properties Summary
Radish isothiocyanate is a low molecular weight organosulfur compound exhibiting moderate lipophilicity, with an estimated log P value of approximately 2.35. This suggests preferential solubility in organic solvents over aqueous media, although it is moderately soluble in water at around 740 mg/L at 25 °C. Its flash point is about 110 °C (230 °F), indicating a notable volatility and flammability hazard at elevated temperatures. The vapor pressure at room temperature (25 °C) is low, approximately 0.045 mmHg, consistent with its use as a flavoring agent where controlled release of aroma is desired. The compound is a skin and eye irritant, classified under GHS hazard categories, which informs the need for handling precautions during manufacture and formulation. These physico-chemical characteristics influence its stability, solubility, and evaporation rates in various product matrices, impacting flavor profile development and sensory perception.
FAQ
What is radish isothiocyanate and what are its main characteristics?
Radish isothiocyanate, chemically known as 3-methylthiopropyl isothiocyanate, is a sulfur-containing organic compound naturally found in cruciferous vegetables like radish, horseradish, and wasabi. It possesses a pungent, rooty odor with earthy and sulfurous nuances typical of these plants. The compound contributes significantly to the characteristic flavors of related food products. It has the molecular formula C5H9N S2 and a molecular weight of approximately 147.26 g/mol.
How and where does radish isothiocyanate commonly occur and what are its typical uses?
This compound naturally occurs in parts of cruciferous plants including seeds, roots, leaves, and stems of radish, horseradish, cabbage, cauliflower, wasabi, and Iberis sempervirens seeds. It forms through the enzymatic breakdown of glucosinolates during plant tissue damage. Radish isothiocyanate is used primarily as a flavoring agent to impart or enhance pungent, vegetable-like notes in foods such as garlic, mustard, leek, onion, and various prepared dishes containing cabbage or radish elements.
What safety regulations and sourcing information pertain to radish isothiocyanate?
Radish isothiocyanate is recognized by the FEMA Expert Panel (FEMA number 3312) as a flavoring substance generally regarded as safe when used within established levels. It is classified as an irritant for skin and eyes under GHS standards referenced by OSHA (US). Safety data recommend protective measures during handling to prevent irritation. The compound is sourced naturally from plants and can also be synthesized for industrial flavor applications, with regulatory oversight including REACH (EU) and FDA evaluations ensuring its safe usage in food.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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Literature & References
| 1-isothiocyanato-3-methylsulfanylpropane | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 505-79-3 |
| Pubchem (cid): | 62351 |
| Pubchem (sid): | 135019889 |
| Publications by Info | |
| miscellaneous nitrogen derivatives | |
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): | HMDB34370 |
| FooDB: | FDB012744 |
| Export Tariff Code: | 2929.10.8090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | radish isothiocyanate |
| Trivial Name | 3-Methylthiopropyl isothiocyanate |
| Short Description | 3-methylthiopropyl isothiocyanate |
| Formula | C5 H9 N S2 |
| CAS Number | 505-79-3 |
| FEMA Number | 3312 |
| Flavis Number | 12.03 |
| ECHA Number | 208-020-3 |
| FDA UNII | YTT13BN94Z |
| Nikkaji Number | J182.259D |
| MDL | MFCD00209521 |
| COE Number | 2326 |
| xLogP3-AA | 2.60 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1564 3-methylthiopropyl isothiocyanate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 505-79-3 ; 3-METHYLTHIOPROPYL ISOTHIOCYANATE |
| Synonyms |
|
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 147.26373291016 |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.045 mmHg @ 25 °C |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 2.349 est |
| Solubility | |
| alcohol | Yes |
| water, 739.9 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Rooty | |
| earthy, vegetable, sulfurous, horseradish, radish, rooty, metallic, pungent | |
| General comment | At 0.01 % in propylene glycol. earthy vegetable sulfurous horseradish |
| Mosciano, Gerard P&F 18, No. 3, 53, (1993) | Rooty, pungent, vegetative, sulfureous and horseradish-like |
| Flavor Type: Vegetable | |
| vegetable, radish, sulfurous, earthy, metallic | |
| Mosciano, Gerard P&F 18, No. 3, 53, (1993) | At 5.00 ppm. Vegetative, radish-Iike with sulfureous, earthy and metallic nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Cabbage , Garlic , Horseradish , Leek , Mustard , Onion , Radish |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Skin irritation (Category 2), H315 Eye irritation (Category 2A), H319 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H315 - Causes skin irritation H319 - Causes serious eye irritation | |
| Precautionary statement(s) | |
| P264 - Wash skin thouroughly after handling. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P302 + P352 - IF ON SKIN: wash with plenty of soap and water. P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention. P337 + P313 - IF eye irritation persists: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 [sex: M,F] 540 mg/kg (Harper & Ginn, 1964) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for radish isothiocyanate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 11.10 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 52.00 (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: 5 | |||
| Click here to view publication 5 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 4.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | - | |
| 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):505-79-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :62351 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 1-isothiocyanato-3-methylsulfanylpropane |
| Chemidplus:0000505793 |