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(±)-3,5-diethyl-1,2,4-trithiolane
(+/-)-cis- and trans-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
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)
EFSA/JECFA Comments:
Specifications (EFFA, 2006). Mixture of three diastereo-isomers (EFFA, 2010). Due to the symmetry there is one meso-form (cis-form (50 %)) and two transforms (25 % each) (EFFA, 2013).
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 3,5-diethyl-1,2,4-trithiolane
FLAVIS Number:15.049 (Old)
DG SANTE Food Flavourings:15.049 3,5-diethyl-1,2,4-trithiolane
FEMA Number:4030 (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):54644-28-9 ; (+/-)-CIS- AND TRANS-3,5-DIETHYL-1,2,4-TRITHIOLANE
 
Physical Properties:
Appearance:yellow clear liquid (est)
Assay: 95.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:1.14700 to 1.16000 @ 25.00 °C.
Pounds per Gallon - (est).: 9.544 to 9.652
Refractive Index:1.55800 to 1.57000 @ 20.00 °C.
Boiling Point: 70.00 to 72.00 °C. @ 1.00 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 Strength:high ,
recommend smelling in a 0.01 % solution or less
Odor Description:at 0.01 % in propylene glycol. sulfurous
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
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 (±)-3,5-diethyl-1,2,4-trithiolane 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): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 78 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 21
 average usual ppmaverage maximum ppm
baked goods: 0.400001.00000
beverages(nonalcoholic): 0.008000.08000
beverages(alcoholic): 0.040000.20000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.030000.30000
confectionery froastings: --
egg products: --
fats / oils: 0.040000.20000
fish products: 0.040000.20000
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.040000.20000
hard candy: --
imitation dairy: 0.040000.20000
instant coffee / tea: --
jams / jellies: --
meat products: 0.040000.20000
milk products: 0.016000.08000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.040000.20000
reconstituted vegetables: --
seasonings / flavors: 0.040000.20000
snack foods: 0.080000.50000
soft candy: --
soups: 0.010000.10000
sugar substitutes: --
sweet sauces: --
 
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): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.200000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.30000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
 
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
 
References:
 3,5-diethyl-1,2,4-trithiolane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):520895
Pubchem (sid):135267618
Pherobase:View
 
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 Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):Search
FooDB:FDB009282
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
green
onion oleoresin
FL/FR
alliaceous
alliaceous
dibutyl sulfide
FL/FR
garlic oil china
FL/FR
methyl furfuryl disulfide
FL/FR
cheesy
S-(
methyl thio) butyrate
FL/FR
citrus
grapefruit mercaptan
FL/FR
coffee
coffee difuran
FL/FR
fermented
ethyl (E)-2-crotonate
FL/FR
spicy
ethyl vinyl ketone
FL/FR
sulfurous
2-
acetyl thiophene
FL/FR
ethyl 2-mercaptopropionate
FL/FR
ethyl methyl mercaptopropionate
FL/FR
ferula assa-foetida absolute
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
methyl mercaptan
FL/FR
3-(
methyl thio) hexanol
FL/FR
onion oil
FL/FR
onion oil CO2 extract
FL/FR
onion oil dutch
FL/FR
onion oil egypt
FL/FR
onion oil mexico
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
methional
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
allyl methyl disulfide
FL
allyl methyl trisulfide
FL
allyl propyl disulfide
FL
allyl propyl sulfide
FL
allyl propyl trisulfide
FL
diethyl trisulfide
FL
diisopropyl sulfide
FL
diisopropyl trisulfide
FL
dimethyl tetrasulfide
FL
dipropyl sulfide
FL
ethyl isothiocyanate
FL
ethyl methyl trisulfide
FL
ethyl propyl disulfide
FL
ethyl propyl trisulfide
FL
4-(
methyl thio) butanol
FL
alliaceous
alliaceous
allium porrum extract
FL
allyl disulfide
FL
allyl mercaptan
FL
allyl thiopropionate
FL
benzyl mercaptan
FL
1,3-
butane dithiol
FL
chive extract
FL
cyclopentyl mercaptan
FL
dicyclohexyl disulfide
FL
diethyl disulfide
FL
dipropyl trisulfide
FL
garlic oil china
FL/FR
3-
mercapto-2-pentanone
FL
methyl 3-mercaptobutanoate
FL
2-
methyl thioacetaldehyde
FL
onion oil extenders
FL
shallot oil
FL
3-
tetrahydrothiophenone
FL
truffle sulfide
FL
citrus
grapefruit mercaptan
FL/FR
coffee
coffee difuran
FL/FR
methyl furfuryl disulfide
FL/FR
eggy
iso
propyl mercaptan
FL
fatty
dimethyl sulfoxide
FL
garlic
allyl methyl sulfide
FL
garlic oleoresin
FL
green
dibutyl sulfide
FL/FR
meaty
(R,S)-2-
mercapto-3-butanol
FL
bis(2-
methyl-3-furyl) disulfide
FL
2-
methyl-3-tetrahydrofuran thiol
FL
phenyl mercaptan
FL
ortho-
thiocresol
FL
metallic
3-(
methyl thio) hexanol
FL/FR
mushroom
methional diethyl acetal
FL
musty
ethyl (E)-2-crotonate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
S-(
methyl thio) butyrate
FL/FR
onion
2-
acetyl thiophene
FL/FR
ethyl 2-mercaptopropionate
FL/FR
furfuryl isopropyl sulfide
FL
methionol
FL
methyl propyl disulfide
FL
methyl propyl trisulfide
FL
2-
methyl-1,3-dithiolane
FL
yellow
onion flavor
FL
vidalia
onion flavor
FL
maui
onion flavor
FL
red
onion flavor
FL
white
onion flavor
FL
green
onion flavor
FL
onion flavor
FL
onion juice concentrate
FL
propyl thioacetate
FL
scallion flavor
FL
shallot oleoresin
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
hexyl mercaptan
FL
seafood
1,4-
dithiane
FL
spicy
ethyl vinyl ketone
FL/FR
sulfurous
allyl sulfide
FL
butyl mercaptan
FL
diallyl polysulfides
FL
diallyl tetrasulfide
FL
diallyl trisulfide
FL
ethyl methyl mercaptopropionate
FL/FR
ethyl methyl sulfide
FL
S-
ethyl thioacetate
FL
ferula assa-foetida absolute
FL/FR
furfuryl methyl sulfide
FL
furfuryl thiopropionate
FL
3-
mercapto-2-methyl pentanal
FL
3-
mercapto-2-methyl-1-butanol
FL
methyl 2-(methyl thio) butyrate
FL
methyl benzyl disulfide
FL
methyl mercaptan
FL/FR
1-(
methyl thio)-2-butanone
FL
methyl thiomethyl butyrate
FL
2-
methyl thiophene
FL
3-
methyl-2-butane thiol
FL
onion oil
FL/FR
onion oil CO2 extract
FL/FR
onion oil dutch
FL/FR
onion oil egypt
FL/FR
onion oil mexico
FL/FR
onion oleoresin
FL
green
onion oleoresin
FL/FR
caramelized
onion oleoresin
FL
sauteed sweet
onion oleoresin
FL
2,4,6-
trithiaheptane 10% in triacetin
FL
tomato
methional
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
octen-4-one
FL/FR
 
Potential Uses:
FLgarlic
 
Occurrence (nature, food, other):note
 chive leaf
Search Trop Picture
 garlic
Search Trop Picture
 garlic bulb
Search Trop Picture
 
Synonyms:
(+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane
(±)-diethyl-1,2,4-trithiolane
(±)-cis+trans-3,5-diethyl-1,2,4-trithiolane
3,5-diethyl-1,2,4-trithiolane
cis,trans-3,5-diethyl-1,2,4-trithiolane
1,2,4-trithiolane, 3,5-diethyl-
 
 
Notes:
None found
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