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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

Supplier Sponsors

Name:3,5-diethyl-1,2,4-trithiolane
CAS Number: 54644-28-9Picture of molecule3D/inchi
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)
Name:4,6-diethyl-1,2,3,5-tetrathiane
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
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
FLAVIS Number:12.274 (Old)

12.274 (Old)
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: 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.
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 mm/Hg @ 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 Chemical Sources Association
 
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/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): --
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): --
 
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

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
 
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 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
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
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:
FLgarlic
FLonion
FLsavory
 
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
 
 
Notes:
Used as a food additive [EAFUS]
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