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bis(1-mercaptopropyl) sulfide

Chemical Structure

General Material Information

Preferred name bis(1-mercaptopropyl) sulfide
Trivial Name 1,1′-Thiobis[1-propanethiol]
Short Description bis(1-mercaptopropyl)sulphide
Formula C6 H14 S3
CAS Number 53897-60-2
FEMA Number 4297
Flavis Number 12.284
FDA UNII 2H23KZ912J
xLogP3-AA 3.60 (est)
NMR Predictor External link
JECFA Food Flavoring 1709 bis(1-mercaptopropyl)sulfide
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 53897-60-2 ; BIS(1-MERCAPTOPROPYL)SULFIDE
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
  • bis(1-mercaptopropyl)sulfide
  • 1-Propanethiol, 1,1′-thiobis-
  • 1,1′-Thiobis[1-propanethiol]

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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

Suppliers

Parchem

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 182.37257385254
Specific gravity @ 25 °C
Pounds per Gallon 8.962 to 8.795
Refractive Index 1.542 to 1.552 @ 20 °C
Boiling Point 225 to 226°C @ 760 mm Hg
Vapor Pressure 0.128 mmHg @ 25 °C
Flash Point TCC Value 90.3 °C TCC
logP (o/w) 3.798 est
Solubility
alcohol Yes
water, slightly Yes
water, 308 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
alliaceous, fruity, garlic, onion green onion, onion
General comment At 0.01 % in propylene glycol. alliaceous fruity garlic green onion

Potential Uses

Applications
Flavoring purposes Garlic, Onion green onion

Safety Information

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 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 (05.3): --
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

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,ß-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
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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