(±)-3,5-diethyl-1,2,4-trithiolane
(+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane
 
Notes:
None found
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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)
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
 
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JECFA Food Flavoring: 1686  3,5-diethyl-1,2,4-trithiolane
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
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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
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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).
 
 
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Cosmetic Information:
None found
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Suppliers:
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 (±)-3,5-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
Click here to view publication 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
Chewing gum (05.0): --
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
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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
AIDS Citations: Search
Cancer Citations: Search
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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
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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
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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: FDB009282
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
green onion oleoresinFL/FR
 dibutyl sulfideFL/FR
 garlic oil chinaFL/FR
 methyl furfuryl disulfideFL/FR
cheesy
S-(methyl thio) butyrateFL/FR
citrus
 grapefruit mercaptanFL/FR
coffee
 coffee difuranFL/FR
fermented
 ethyl (E)-2-crotonateFL/FR
spicy
 ethyl vinyl ketoneFL/FR
sulfurous
2-acetyl thiopheneFL/FR
 ethyl 2-mercaptopropionateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ferula assa-foetida absoluteFL/FR
 methyl 3-(methyl thio) propionateFL/FR
2-methyl 5-(methyl thio) furanFL/FR
 methyl mercaptanFL/FR
3-(methyl thio) hexanolFL/FR
 onion oilFL/FR
 onion oil CO2 extractFL/FR
 onion oil dutchFL/FR
 onion oil egyptFL/FR
 onion oil mexicoFL/FR
vegetable
1-furfuryl pyrroleFL/FR
 methionalFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
 allyl methyl disulfideFL
 allyl methyl trisulfideFL
 allyl propyl disulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 diethyl trisulfideFL
 diisopropyl sulfideFL
 diisopropyl trisulfideFL
 dimethyl tetrasulfideFL
 dipropyl sulfideFL
 ethyl isothiocyanateFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
4-(methyl thio) butanolFL
alliaceous
 allium porrum extractFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl thiopropionateFL
 benzyl mercaptanFL
1,3-butane dithiolFL
 chive extractFL
 cyclopentyl mercaptanFL
 dicyclohexyl disulfideFL
 diethyl disulfideFL
 dipropyl trisulfideFL
 garlic oil chinaFL/FR
3-mercapto-2-pentanoneFL
 methyl 3-mercaptobutanoateFL
2-methyl thioacetaldehydeFL
 onion oil extendersFL
 shallot oilFL
3-tetrahydrothiophenoneFL
 truffle sulfideFL
citrus
 grapefruit mercaptanFL/FR
coffee
 coffee difuranFL/FR
 methyl furfuryl disulfideFL/FR
eggy
isopropyl mercaptanFL
fatty
 dimethyl sulfoxideFL
garlic
 allyl methyl sulfideFL
 garlic oleoresinFL
green
 dibutyl sulfideFL/FR
meaty
(R,S)-2-mercapto-3-butanolFL
bis(2-methyl-3-furyl) disulfideFL
2-methyl-3-tetrahydrofuran thiolFL
 phenyl mercaptanFL
ortho-thiocresolFL
metallic
3-(methyl thio) hexanolFL/FR
mushroom
 methional diethyl acetalFL
musty
 ethyl (E)-2-crotonateFL/FR
2-methyl 5-(methyl thio) furanFL/FR
S-(methyl thio) butyrateFL/FR
onion
2-acetyl thiopheneFL/FR
 ethyl 2-mercaptopropionateFL/FR
 furfuryl isopropyl sulfideFL
 methionolFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
2-methyl-1,3-dithiolaneFL
red onion flavorFL
white onion flavorFL
green onion flavorFL
vidalia onion flavorFL
yellow onion flavorFL
 onion flavorFL
maui onion flavorFL
 onion juice concentrateFL
 propyl thioacetateFL
 scallion flavorFL
 shallot oleoresinFL
roasted
 ethyl 3-(furfuryl thio) propionateFL
 hexyl mercaptanFL
seafood
1,4-dithianeFL
spicy
 ethyl vinyl ketoneFL/FR
sulfurous
 allyl sulfideFL
 butyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 ethyl methyl mercaptopropionateFL/FR
 ethyl methyl sulfideFL
S-ethyl thioacetateFL
 ferula assa-foetida absoluteFL/FR
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
3-mercapto-2-methyl pentanalFL
3-mercapto-2-methyl-1-butanolFL
 methyl 2-(methyl thio) butyrateFL
 methyl benzyl disulfideFL
 methyl mercaptanFL/FR
1-(methyl thio)-2-butanoneFL
 methyl thiomethyl butyrateFL
2-methyl thiopheneFL
3-methyl-2-butane thiolFL
 onion oilFL/FR
 onion oil CO2 extractFL/FR
 onion oil dutchFL/FR
 onion oil egyptFL/FR
 onion oil mexicoFL/FR
caramelized onion oleoresinFL
 onion oleoresinFL
sauteed sweet onion oleoresinFL
green onion oleoresinFL/FR
2,4,6-trithiaheptane 10% in triacetinFL
tomato
 methionalFL/FR
vegetable
1-furfuryl pyrroleFL/FR
 methyl 3-(methyl thio) propionateFL/FR
2-octen-4-oneFL/FR
 
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Potential Uses:
 garlicFL
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Occurrence (nature, food, other): note
 chive leaf
Search Trop  Picture
 garlic
Search Trop  Picture
 garlic bulb
Search Trop  Picture
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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-
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