Articles:
mixture of 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane
Notes:
Used as a food additive [EAFUS]
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 54644-28-9 |  3D/inchi
|
| FDA UNII: | 2X9PB2D782 | |
| Nikkaji Web: | J101.894I | |
| XlogP3-AA: | 3.40 (est) | |
| Molecular Weight: | 180.35664000 | |
| Formula: | C6 H12 S3 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| CAS Number: | 54717-12-3 |  3D/inchi
|
| XlogP3-AA: | 3.90 (est) | |
| Molecular Weight: | 212.42164000 | |
| Formula: | C6 H12 S4 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Mixture of CASrn 54644-28-9 (FL-no: 15.049) and 54717-12-3. Molecular weight: 212.43/180.36.(Flavour Industry, 2006x). Mixture of three diastereo-isomers (EFFA, 2010a). Composition of mixture to be specified. 0.18% 3,6-diethyl-1,2,4,5-tetrathiane isomer I+ II; 0.05% 3,5-diethyl-1,2,4-trithiolane isomer I; 0.1% 3,5-diethyl-1,2,4-trithiolane isomer II; 99% vegetable oil triglyceride. (EFSA) | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.94800 to 0.95200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.888 to 7.922 |
| Refractive Index: | 1.44700 to 1.45300 @ 20.00 °C. |
| Boiling Point: | 64.00 to 70.00 °C. @ 1.00 mm Hg |
| Boiling Point: | 257.00 to 259.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.018000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 236.00 °F. TCC ( 113.33 °C. ) |
| logP (o/w): | 3.377 (est) |
| Soluble in: | |
| alcohol | |
| water, 106.9 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: sulfurous | |
| Odor Strength: | high , recommend smelling in a 0.10 % solution or less |
| sulfurous cooked roasted | |
| Odor Description: at 0.10 % in propylene glycol. | sulfurous cooked roasted |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 1,2,4-Trithiolane, 3,5-diethyl- |
| Parchem |
| (±)-3,5-diethyl-1,2,4-trithiolane |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| 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 | |
Safety in Use Information:
| 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 (05.0): | - | - | |
| 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): | - | - | |
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 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 | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| 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 |
References:
| 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 |
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): | Search |
| FooDB: | FDB009891 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
| For Odor | ||
| alliaceous | ||
| alliaceous | ||
| methyl furfuryl disulfide | FL/FR | |
| For Flavor | ||
| No flavor group found for these | ||
| iso | butyl mercaptan | FL |
| 3-( | ethyl thio) butanol | FL |
| (Z+E)-5- | ethyl-4-methyl-2-(2-butyl) thiazoline | FL |
| (Z+E)-5- | ethyl-4-methyl-2-(2-methyl propyl) thiazoline | FL |
| 1-(3- | hydroxy-5-methyl-2-thienyl) ethanone | FL |
| 1- | phenyl-3(5)-propyl pyrazole | FL |
| 3-iso | propenyl pentane dioic acid | FL |
| thioacetic acid | FL | |
| 5- | acetyl-2,3-dihydro-1,4-thiazine | FL |
| S- | allyl-laevo-cysteine | FL |
| (±)-3-( | methyl thio) heptanal | FL |
| 3-( | methyl thio) methyl thiophene | FL |
| 2- | methyl-1-methyl thio-2-butene | FL |
| pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine | FL | |
| coffee | ||
| methyl furfuryl disulfide | FL/FR | |
| meaty | ||
| propyl 2-mercaptopropionate | FL | |
| nutty | ||
| 2- | butyl-2-butenal | FL |
| popcorn | ||
| 2- | propionyl-2-thiazoline | FL |
| roasted | ||
| lactoyl ethanolamine | FL | |
| lactoyl ethanolamine phosphate | FL | |
| sulfurous | ||
| 2,4,6- | trithiaheptane 10% in triacetin | FL |
| tropical | ||
| psidium guajava fruit | FL | |
Potential Uses:
| garlic | FL | |
| onion | FL | |
| savory | FL |
Occurrence (nature, food, other): note
| garlic Search Trop Picture |
Synonyms:
| 3,5- | diethyl-1,2,4-trithiolane and 3,6-diethyl-1,2,4,5-tetrathiane mixture 1% in vegetable oil triglycerides |
| 3,5- | diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglycerides |
| mixture of 3,6- | diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane |
| 3,6- | diethyl-1,2,4,5-tetrathiane, mixture with 3,5-diethyl-1,2,4-trithiolane |