| Preferred name | 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglycerides |
| Trivial Name | 3,5-diethyl-1,2,4-trithiolane |
| Short Description | mixture of 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane |
| Formula | C6 H12 S3 |
| CAS Number | 54644-28-9 |
| CAS Number | 54717-12-3 |
| FEMA Number | 4030 |
| Flavis Number | 12.274 |
| FDA UNII | 2X9PB2D782 |
| Nikkaji Number | J101.894I |
| xLogP3-AA | 3.40 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1686 3,6-diethyl-1,2,4,5-tetrathiane, mixture with 3,5-diethyl-1,2,4-trithiolane |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 977187-62-4 ; MIXTURE OF 3,6-DIETHYL-1,2,4,5-TETRATHIANE AND 3,5-DIETHYL-1,2,4-TRITHIOLANE |
| Synonyms |
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| 3,5-diethyl-1,2,4-trithiolane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 520895 |
| Pubchem (sid): | 135267618 |
| Pherobase: | View |
| 4,6-diethyl-1,2,3,5-tetrathiane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cas): | 54717-12-3 |
| (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): | Search |
| FooDB: | FDB009891 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| BOC Sciences | Parchem |
| Material listed in food chemical codex | No |
| Molecular weight | 180.35664367676 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.888 to 7.922 |
| Refractive Index | 1.447 to 1.453 @ 20 °C |
| Boiling Point | 64 to 70°C @ 1 mm Hg |
| Boiling Point | 257 to 259°C @ 760 mm Hg |
| Vapor Pressure | 0.018 mmHg @ 25 °C |
| Flash Point TCC Value | 113.33 °C TCC |
| logP (o/w) | 3.377 est |
| Solubility | |
| alcohol | Yes |
| water, 106.9 mg/L @ 25 °C (est) | Yes |
| water | No |
| Odor Type: Sulfurous | |
| sulfurous, cooked, roasted | |
| General comment | At 0.10 % in propylene glycol. sulfurous cooked roasted |
| (data available) |
| 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 | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglycerides usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.61 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | ND (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 2200 (μg/person/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 10.00000 | 30.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 20.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | - | - | |
| Processed fruit (04.1): | 5.00000 | 20.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 5.00000 | 20.00000 | |
| Confectionery (05.0): | - | - | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 10.00000 | 30.00000 | |
| Meat and meat products, including poultry and game (08.0): | 10.00000 | 20.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 10.00000 | 30.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 1.00000 | 5.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 5.00000 | 10.00000 | |
| Ready-to-eat savouries (15.0): | 10.00000 | 20.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
| 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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5 View page or View pdf |
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| Laboratory Chemical Safety Summary :520895 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3,5-diethyl-1,2,4-trithiolane |
| Chemidplus:0054644289 |
| 4,6-diethyl-1,2,3,5-tetrathiane |
| Chemidplus:0054717123 |