3,6-diethyl-1,2,4,5-tetrathiane and 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
 
Notes:
Used as a food additive [EAFUS]
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      Product(s):
      54644-28-9 1,2,4-Trithiolane, 3,5-diethyl-
       
  • CSA
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CAS Number: 54644-28-9Picture of molecule3D/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: 54717-12-3Picture of molecule3D/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:
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
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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
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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
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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).
 
 
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Cosmetic Information:
None found
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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
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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
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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/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 10.0000030.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000020.00000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 5.0000020.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 5.0000020.00000
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): 10.0000030.00000
Meat and meat products, including poultry and game (08.0): 10.0000020.00000
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): 10.0000030.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 1.000005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 5.0000010.00000
Ready-to-eat savouries (15.0): 10.0000020.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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,-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
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
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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
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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
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Potential Blenders and core components note
 
For Odor
alliaceous
alliaceous
 methyl furfuryl disulfideFL/FR
 
For Flavor
 
No flavor group found for these
isobutyl mercaptanFL
3-(ethyl thio) butanolFL
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
1-(3-hydroxy-5-methyl-2-thienyl) ethanoneFL
1-phenyl-3(5)-propyl pyrazoleFL
3-isopropenyl pentane dioic acidFL
 thioacetic acidFL
5-acetyl-2,3-dihydro-1,4-thiazineFL
S-allyl-laevo-cysteineFL
(±)-3-(methyl thio) heptanalFL
3-(methyl thio) methyl thiopheneFL
2-methyl-1-methyl thio-2-buteneFL
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazineFL
coffee
 methyl furfuryl disulfideFL/FR
meaty
 propyl 2-mercaptopropionateFL
nutty
2-butyl-2-butenalFL
popcorn
2-propionyl-2-thiazolineFL
roasted
 lactoyl ethanolamineFL
 lactoyl ethanolamine phosphateFL
sulfurous
2,4,6-trithiaheptane 10% in triacetinFL
tropical
 psidium guajava fruitFL
 
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Potential Uses:
 garlicFL
 onionFL
 savoryFL
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Occurrence (nature, food, other): note
 garlic
Search Trop  Picture
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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
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