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2-methyl-1,3-dithiolane
General Material Information
| Preferred name | 2-methyl-1,3-dithiolane |
| Trivial Name | 2-Methyl-1,3-dithiolane |
| Short Description | 1,3-dithiolane, 2-methyl- |
| Formula | C4 H8 S2 |
| CAS Number | 5616-51-3 |
| FEMA Number | 3705 |
| Flavis Number | 15.034 |
| ECHA Number | 227-038-2 |
| FDA UNII | 4O81R0SPR0 |
| Nikkaji Number | J91.174G |
| MDL | MFCD01729666 |
| xLogP3-AA | 1.80 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 534 2-methyl-1,3-dithiolane |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 5616-51-3 ; 2-METHYL-1,3-DITHIOLANE |
| 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 |
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 |
| HMDB (The Human Metabolome Database): | HMDB36179 |
| FooDB: | FDB015033 |
| YMDB (Yeast Metabolome Database): | YMDB01456 |
| Export Tariff Code: | 2934.99.9090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 2-Methyl-1,3-dithiolane |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 120.23776245117 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 9.555 to 9.639 |
| Refractive Index | 1.559 to 1.569 @ 20 °C |
| Vapor Pressure | 1.578 mmHg @ 25 °C |
| Flash Point TCC Value | 43.89 °C TCC |
| logP (o/w) | 1.09 est |
| Solubility | |
| alcohol | Yes |
| fats, slightly | Yes |
| water, 1600 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Sulfurous | |
| sulfurous, alliaceous, smoky, savory, vegetable | |
| General comment | At 0.10 % in propylene glycol. sulfurous alliaceous smoky savory vegetable |
| Flavor Type: Onion | |
| cooked, roasted, onion, onion cooked onion | |
| General comment | Cooked roasted onion |
| Used in snack foods at 3ppm; meat, cheese, and bakery products at 0.5ppm; and sauces, cereals and nut products at 0.1ppm; and in instant tea and coffee at 0.05ppm. Solubility: insoluble in water, and slightly soluble in fat. | Alliaceous |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 37/39 - Wear suitable gloves and eye/face protection. | |
| 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: | |
| gavage-rabbit LD50 [sex: M,F] 1610 mg/kg (Griffiths et al., 1979) intraperitoneal-mouse LD50 900 mg/kg European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for 2-methyl-1,3-dithiolane usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.061 (μg/capita/day) | ||
| Structure Class: | II | ||
| 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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.50000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | 0.10000 | |
| cheese: | - | 0.50000 | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 0.05000 | |
| confectionery froastings: | - | - | |
| egg products: | - | 0.20000 | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 0.10000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | 0.05000 | |
| jams / jellies: | - | - | |
| meat products: | - | 0.50000 | |
| milk products: | - | - | |
| nut products: | - | 0.10000 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | 3.00000 | |
| soft candy: | - | - | |
| soups: | - | 0.10000 | |
| 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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):5616-51-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :21828 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1993 |
| WGK Germany:3 |
| 2-methyl-1,3-dithiolane |
| Chemidplus:0005616513 |