| Name: | 3,5-diethyl-1,2,4-trithiolane |
| 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, Edge or firefox) |
| Name: | 4,6-diethyl-1,2,3,5-tetrathiane |
| CAS Number: | 54717-12-3 |  3D/inchi
|
| FDA UNII: | Search |
| XlogP3-AA: | 3.90 (est) |
| Molecular Weight: | 212.42164000 |
| Formula: | C6 H12 S4 |
| NMR Predictor: | Predict (works with chrome, Edge 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:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1686 3,6-diethyl-1,2,4,5-tetrathiane, mixture with 3,5-diethyl-1,2,4-trithiolane
1687 3,6-diethyl-1,2,4,5-tetrathiane, mixture with 3,5-diethyl-1,2,4-trithiolane |
| DG SANTE Food Flavourings: | 12.274 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglycerides |
| FEMA Number: | 4030 mixture of 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane
4094 mixture of 3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 977187-62-4 ; MIXTURE OF 3,6-DIETHYL-1,2,4,5-TETRATHIANE AND 3,5-DIETHYL-1,2,4-TRITHIOLANE |
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.
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| Boiling Point: | 64.00 to 70.00 °C. @ 1.00 mm Hg
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| Boiling Point: | 257.00 to 259.00 °C. @ 760.00 mm Hg
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| 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 |
| 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:
Suppliers:
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
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| Dermal Toxicity: |
|
Not determined
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| Inhalation Toxicity: |
|
Not determined
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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 (05.3): | - | - |
| 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): | - | - |
Safety References:
European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
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European Food Safety Authority (EFSA) reference(s):
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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
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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
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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
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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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| EPI System: View |
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| 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:
Other Information:
Potential Blenders and core components note
Potential Uses:
Occurrence (nature, food, other): note
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 |
Articles:
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