3,5-diisopropyl-1,2,4-trithiolane
3,5-di-isopropyl-1,2,4-trithiolane
 
Notes:
None found
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      54934-99-5 1,2,4-Trithiolane, 3,5-bis(1-methylethyl)- 95%
       
  • R C Treatt & Co Ltd
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CAS Number: 54934-99-5Picture of molecule3D/inchi
Nikkaji Web: J101.783G
XlogP3-AA: 4.30 (est)
Molecular Weight: 208.41052000
Formula: C8 H16 S3
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: CASrn in Register refers to the racemate. Mixture of isomers ((R/R), (R/S), (S/R) & (S/S) at equal ratio, i.e. 25 % of each) (EFFA, 2010a).
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
DG SANTE Food Flavourings: 15.048  3,5-di-isopropyl-1,2,4-trithiolane
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 133.00 °C. @ 760.00 mm Hg
Boiling Point: 279.00 to  281.00 °C. @ 760.00 mm Hg (est)
Boiling Point: 263.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.006000 mmHg @ 25.00 °C. (est)
Flash Point: 248.00 °F. TCC ( 120.00 °C. )
logP (o/w): 5.487 (est)
Soluble in:
 alcohol
 water, 14.93 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: meaty
 
Odor Strength: very high ,
recommend smelling in a 0.01 % solution or less
 
 meaty  bacon  smoky  
Odor Description:
at 0.01 % in propylene glycol. 
powerful crispy bacon
 
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-bis(1-methylethyl)- 95%
R C Treatt & Co Ltd
3,5-Di-isobutyl-1,2,4-trithiolane Experimental 85%
Odor: Very powerful “crispy bacon” note
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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-diisopropyl-1,2,4-trithiolane usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 46 (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): 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): 0.020001.00000
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): 0.100000.20000
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): --
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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf
Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf
Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf
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
Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 529049
National Institute of Allergy and Infectious Diseases: Data
 3,5-di(propan-2-yl)-1,2,4-trithiolane
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References:
 3,5-di(propan-2-yl)-1,2,4-trithiolane
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 529049
Pubchem (sid): 10341135
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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
HMDB (The Human Metabolome Database): Search
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
nutty
nutty
2-methyl-3-(methyl thio) pyrazineFL/FR
phenolic
ortho-guaiacolFL/FR
2,5-xylenolFL/FR
smoky
2,6-dimethoxyphenolFL/FR
4-ethyl phenolFL/FR
 pyroligneous acidsFL/FR
spicy
4-ethyl guaiacolFL/FR
 
For Flavor
 
No flavor group found for these
1,2-butane dithiolFL
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
2,5-dimethyl-3-thiofuroyl furanFL
 methyl dihydrofuran thiolFL
2-methyl-3-(methyl thio) pyrazineFL/FR
3-((2-methyl-3-furyl)thio)-4-heptanoneFL
4-((2-methyl-3-furyl)thio)-5-nonanoneFL
 thioacetic acidFL
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamideFL
2-methyl-1-methyl thio-2-buteneFL
alliaceous
 allyl mercaptanFL
burnt
 bacon dithiazineFL
chemical
2,5-dimethyl furanFL
fried
 crisp enhancersFL
meaty
4-allyl-2,6-dimethoxyphenolFL
2,6-dimethyl thiophenolFL
1,1-ethane dithiol 1% in ethanol 94.5% / ethyl acetate 4%FL
 meaty enhancersFL
(R,S)-2-mercapto-3-butanolFL
bis(2-methyl-3-furyl) disulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
 propyl 2-mercaptopropionateFL
2-pyridinyl methane thiolFL
 thialdineFL
medicinal
2,6-dimethoxyphenolFL/FR
musty
2,5-xylenolFL/FR
nutty
3-acetyl-2,5-dimethyl thiopheneFL
 nutty thiazoleFL
roasted
3,5-diisobutyl-1,2,4-trithiolaneFL
smoky
4-ethyl phenolFL/FR
 pyroligneous acidsFL/FR
sulfurous
 furfuryl thiopropionateFL
2-naphthyl mercaptanFL
 roasted butanolFL
2,4,6-trithiaheptane 10% in triacetinFL
woody
4-ethyl guaiacolFL/FR
ortho-guaiacolFL/FR
 
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Potential Uses:
 baconFL
 hawthornFR
 meatFL
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
3,5-di-isopropyl-1,2,4-trithiolane
3,5-di(propan-2-yl)-1,2,4-trithiolane
1,2,4-trithiolane, 3,5-bis(1-methylethyl)-
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