propyl propane thiosulfonate
dipropyl thiosulfonate
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 1113-13-9Picture of molecule3D/inchi
FDA UNII: H5E892YJGG
XlogP3-AA: 1.80 (est)
Molecular Weight: 182.30598000
Formula: C6 H14 O2 S2
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: No longer supported by Industry (DG SANCO, 2013b). (Flavour Industry, 2007b).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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JECFA Food Flavoring: 1702  propyl propane thiosulfonate
DG SANTE Food Flavourings: 12.272  propyl propanethiosulfonate
FEMA Number: 4263 propyl propane thiosulfonate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):1113-13-9 ; PROPYL PROPANE THIOSULFONATE
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Physical Properties:
Appearance: colorless to yellow clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.11900 to 1.12300 @  25.00 °C.
Pounds per Gallon - (est).: 9.311 to  9.344
Refractive Index: 1.48100 to 1.48800 @  20.00 °C.
Boiling Point: 113.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.001000 mmHg @ 25.00 °C. (est)
Flash Point: 285.00 °F. TCC ( 140.56 °C. )
logP (o/w): 2.285 (est)
Soluble in:
 alcohol, slightly
 water, slightly
 water, 631.9 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: alliaceous
 
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 
 roasted  alliaceous  
Odor Description:
at 0.10 % in propylene glycol. 
roasted alliaceous
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
1-Propanesulfonothioic acid, S-propyl ester
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 propyl propane thiosulfonate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): ND (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 23
Click here to view publication 23
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.010001.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.010001.00000
snack foods: 0.010001.00000
soft candy: --
soups: 0.010001.00000
sugar substitutes: --
sweet sauces: --
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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
Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
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
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 529388
National Institute of Allergy and Infectious Diseases: Data
 1-propylsulfonylsulfanylpropane
Chemidplus: 0001113139
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References:
 1-propylsulfonylsulfanylpropane
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 529388
Pubchem (sid): 11077363
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): HMDB32496
FooDB: FDB010144
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
 
For Flavor
 
No flavor group found for these
3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture 1% in vegetable oil triglyceriFL
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-phenyl-3(5)-propyl pyrazoleFL
3-isopropenyl pentane dioic 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
meaty
 propyl 2-mercaptopropionateFL
nutty
2-butyl-2-butenalFL
roasted
 lactoyl ethanolamineFL
 lactoyl ethanolamine phosphateFL
sulfurous
2,4,6-trithiaheptane 10% in triacetinFL
 
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Potential Uses:
 meatFL
 onionFL
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Occurrence (nature, food, other): note
 onion
Search Trop  Picture
 scallion
Search Trop  Picture
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Synonyms:
 dipropyl thiosulfonate
1-propanesulfonothioic acid, S-propyl ester
S-propyl propane-1-sulfonothioate
 propyl propanethiosulfonate
1-propylsulfonylsulfanylpropane
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Articles:
PubMed: Use of Onion Extract as a Dairy Cattle Feed Supplement: Monitoring Propyl Propane Thiosulfonate as a Marker of Its Effect on Milk Attributes.
PubMed: Effects of feed additives on ileal mucosa-associated microbiota composition of broiler chickens.
PubMed: The effects of a garlic oil chemical compound, propyl-propane thiosulfonate, on ruminal fermentation and fatty acid outflow in a dual-flow continuous culture system.
PubMed: Correlations between changes in intestinal microbiota composition and performance parameters in broiler chickens.
PubMed: In vitro-in vivo study on the effects of plant compounds on rumen fermentation, microbial abundances and methane emissions in goats.
PubMed: Garlic derivative propyl propane thiosulfonate is effective against broiler enteropathogens in vivo.
PubMed: Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide-aroma precursors of Allium vegetables.
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