bis(1-mercaptopropyl) sulfide
bis(1-mercaptopropyl)sulphide
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 53897-60-2Picture of molecule3D/inchi
% from: 56.00%
FDA UNII: 2H23KZ912J
XlogP3-AA: 3.60 (est)
Molecular Weight: 182.37258000
Formula: C6 H14 S3
NMR Predictor: Predict (works with chrome, Edge or firefox)
Also(can) Contains: (±)-3,5-diethyl-1,2,4-trithiolane 36.00% min.
 dipropyl sulfide 4.00% to 6.00%
EFSA/JECFA Comments: Contains 56% min bis(1-mercaptopropyl)sulfide, 36% min 3,5-diethyl-1,2,4-trithiolane; contains approx. 5% dipropylsulfide. Specifications (Flavour Industry, 2004m). Mixture of diastereoisomers (EFFA, 2010a). Composition of mixture to be specified.
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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JECFA Food Flavoring: 1709  bis(1-mercaptopropyl)sulfide
DG SANTE Food Flavourings: 12.284  bis(1-mercaptopropyl)sulphide
FEMA Number: 4297 bis(1-mercaptopropyl)sulfide
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):53897-60-2 ; BIS(1-MERCAPTOPROPYL)SULFIDE
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Physical Properties:
Appearance: pale yellow to yellow clear liquid (est)
Assay: 98.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 1.07700 to 1.05700 @  25.00 °C.
Pounds per Gallon - (est).: 8.962 to  8.795
Refractive Index: 1.54200 to 1.55200 @  20.00 °C.
Boiling Point: 225.00 to  226.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure: 0.128000 mmHg @ 25.00 °C. (est)
Flash Point: 195.00 °F. TCC ( 90.30 °C. ) (est)
logP (o/w): 3.798 (est)
Soluble in:
 alcohol
 water, slightly
 water, 308 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: sulfurous
 
 alliaceous  fruity  garlic  onion green onion  onion  
Odor Description:
at 0.01 % in propylene glycol. 
alliaceous fruity garlic green onion
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
bis(1-mercaptopropyl) sulfide
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 bis(1-mercaptopropyl) sulfide usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.60 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2000 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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: 0.500002.00000
chewing gum: --
condiments / relishes: 0.200001.00000
confectionery froastings: --
egg products: 1.000005.00000
fats / oils: 1.000005.00000
fish products: 1.000005.00000
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.500002.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 1.0000010.00000
milk products: --
nut products: 0.200001.00000
other grains: --
poultry: 1.000005.00000
processed fruits: --
processed vegetables: 1.000005.00000
reconstituted vegetables: 0.200001.00000
seasonings / flavors: 50.000001000.00000
snack foods: 0.500002.50000
soft candy: --
soups: 0.500002.00000
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): 0.050001.25000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.050001.25000
Edible ices, including sherbet and sorbet (03.0): 0.5000012.50000
Processed fruit (04.1): 0.050001.25000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.050001.25000
Confectionery (05.0): 5.00000125.00000
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 1.0000025.00000
Bakery wares (07.0): 0.5000012.50000
Meat and meat products, including poultry and game (08.0): 0.050001.25000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.050001.25000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.050001.25000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.00000125.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 5.00000125.00000
Ready-to-eat savouries (15.0): 0.050001.25000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.050001.25000
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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
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 18185507
National Institute of Allergy and Infectious Diseases: Data
 bis(1-mercaptopropyl)sulfide
Chemidplus: 0053897602
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References:
 bis(1-mercaptopropyl)sulfide
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 18185507
Pubchem (sid): 135267265
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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): HMDB40235
FooDB: FDB019950
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
alliaceous
 dipropyl disulfideFL/FR
 ferula assa-foetida gum oilFL/FR
 methyl furfuryl disulfideFL/FR
spicy
 ethyl vinyl ketoneFL/FR
 ferula assa-foetida absoluteFL/FR
2-methyl 5-(methyl thio) furanFL/FR
2-(methyl thio) phenolFL/FR
4-tropical oxathianeFL/FR
tropical
trans-galbanum oxathianeFL/FR
 
For Flavor
 
No flavor group found for these
 allyl methyl disulfideFL
 allyl methyl trisulfideFL
 allyl propyl disulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
isoamyl mercaptanFL
 diethyl trisulfideFL
 diisopropyl trisulfideFL
 dipropyl sulfideFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
trans-galbanum oxathianeFL/FR
 methyl butyl sulfideFL
alliaceous
 allyl mercaptanFL
 allyl thiopropionateFL
 benzyl mercaptanFL
 cyclopentyl mercaptanFL
 dipropyl disulfideFL/FR
 dipropyl trisulfideFL
 ferula assa-foetida gum oilFL/FR
2-methyl thioacetaldehydeFL
coffee
 methyl furfuryl disulfideFL/FR
corn chip
2-acetyl-2-thiazolineFL
fruity
4-tropical oxathianeFL/FR
garlic
 allyl methyl sulfideFL
 garlic oleoresinFL
meaty
(R,S)-2-mercapto-3-butanolFL
2-(methyl thio) phenolFL/FR
ortho-thiocresolFL
musty
2-methyl 5-(methyl thio) furanFL/FR
onion
 methyl propyl trisulfideFL
 propyl thioacetateFL
roasted
 ethyl 3-(furfuryl thio) propionateFL
seafood
1,4-dithianeFL
spicy
 ethyl vinyl ketoneFL/FR
sulfurous
 allyl sulfideFL
 butyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 ethyl methyl sulfideFL
S-ethyl thioacetateFL
 ferula assa-foetida absoluteFL/FR
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 methyl 4-(methyl thio) butyrateFL
 
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Potential Uses:
 garlicFL
 onion green onionFL
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
bis-(1-mercaptopropyl) sulfide
bis(1-mercaptopropyl)sulfide
bis(1-mercaptopropyl)sulphide
1-propanethiol, 1,1'-thiobis-
1,1’-thiobis-1-propane thiol
1,1’-thiobis-1-propanethiol
1,1'-thiobis(1-propanethiol)
1,1'-thiodipropane-1-thiol
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