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1,3-propane dithiol

Chemical Structure

General Material Information

Preferred name 1,3-propane dithiol
Trivial Name 1,3-Propanedithiol
Short Description 1,3-propanedithiol
Formula C3 H8 S2
CAS Number 109-80-8
FEMA Number 3588
Flavis Number 12.076
ECHA Number 203-706-9
FDA UNII R4LUJ82U52
Nikkaji Number J4.503I
Beilstein Number 1071197
MDL MFCD00004904
COE Number 11929
xLogP3-AA 1.20 (est)
NMR Predictor External link
JECFA Food Flavoring 535 1,3-propanedithiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 109-80-8 ; 1,3-PROPANEDITHIOL
Synonyms
  • 1,3-dimercaptopropane
  • 1,3-dithiolpropane
  • dithiomethyleneglycol
  • dithiotrimethylene glycol
  • dithiotrimethyleneglycol
  • 3-mercaptopropanethiol
  • 1,3-propane dimercaptan
  • propane-1,3-dithiol
  • 1,3-propanedimercaptan
  • 1,3-propanedithiol
  • trimethylene dimercaptan
  • trimethylene dithioglycol
  • trimethylene dithiol
  • trimethylene mercaptan
  • trimethylenedithioglycol
  • trimethylenedithiol
  • 1,3-trimethylenedithiol
  • 1,3-Propanedithiol
  • 1,3-Dimercaptopropane
  • 1,3-Propanedimercaptan
  • 1,3-Trimethylenedithiol
  • 3-Mercaptopropanethiol
  • 1,3-Dithiolpropane
  • Propan-1,3-dithiol
  • 1,3-Dithiopropanol

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

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Literature & References

propane-1,3-dithiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:109-80-8
Pubchem (cid):8013
Pubchem (sid):134973858
Publications by PubMed
Structural characterization of 1,3-propanedithiols that feature carboxylic acids: Homologues of mercury chelating agents.
Chain length and temperature dependence of alkanedithiol molecular conductance under ultra high vacuum.
Synthesis of Neoglycoconjugates Containing 4-Amino-4-deoxy-l-arabinose Epitopes Corresponding to the Inner Core of Burkholderia and Proteus Lipopolysaccharides.
A label-free electrochemiluminescence aptasensor for thrombin based on novel assembly strategy of oligonucleotide and luminol functionalized gold nanoparticles.
Partitioning of dissolved organic matter-bound mercury between a hydrophobic surface and polysulfide-rubber polymer.
In vitro efficacy of bismuth thiols against biofilms formed by bacteria isolated from human chronic wounds.
Novel epoxide formation in the reaction of 2-bromo-3-methyl-1,4-naphthoquinone with 1,3-propanedithiol.
Cross-linking of dithiols by mitomycin C.
Experimental and theoretical investigation of effect of spacer arm and support matrix of synthetic affinity chromatographic materials for the purification of monoclonal antibodies.
New bisphosphorothioates and bisphosphoroamidates: synthesis, molecular modeling and determination of insecticide and toxicological profile.
Preparation and application of odorless 1,3-propanedithiol reagents.
Dithiolate complexes of manganese and rhenium: X-ray structure and properties of an unusual mixed valence cluster Mn3(CO)6(mu-eta2-SCH2CH2CH2S)3.
Studies of C-S bond cleavage reactions of Re(V) dithiolates: synthesis, reactivity, and mechanism.
Chemoselective thioacetalization in water: 3-(1,3-dithian-2-ylidene)pentane- 2,4-dione as an odorless, efficient, and practical thioacetalization reagent.
Rhenium(V) complexes with thiolato and dithiolato ligands: synthesis, structures, and monomerization reactions.
Sensitive method for the determination of roxarsone using solid-phase microextraction with multi-detector gas chromatography.
The first nonthiolic, odorless 1,3-propanedithiol equivalent and its application in thioacetalization.
Effects of various thiol molecules added on morphology of dendrimer-gold nanocomposites.
Quantitation of 2-chlorovinylarsonous acid in human urine by automated solid-phase microextraction--gas chromatography--mass spectrometry.
Synthesis and characterization of dimetallic oxorhenium(V) and dioxorhenium(VII) compounds, and a study of stoichiometric and catalytic reactions.
The RS-.HSR Hydrogen Bond: acidities of alpha,omega-dithiols and electron affinities of their monoradicals.
Kinetic constraints for the thiolysis of 4-methyl-5-(pyrazin-2-yl)-1,2-dithiole-3-thione (oltipraz) and related dithiole-3-thiones in aqueous solution.
Syntheses and experimental studies on the relative stabilities of spiro, ansa, and bridged derivatives of cyclic tetrameric fluorophosphazene.
Determination of lewisite oxide in soil using solid-phase microextraction followed by gas chromatography with flame photometric or mass spectrometric detection.
Contribution of dithiol ligands to in vitro and in vivo trypanocidal activities of dithiaarsanes and investigation of ligand exchange in an aqueous solution.
Synthesis and in vitro anthelmintic properties of some new dithiaarsanes.
Desulfovibrio desulfuricans iron hydrogenase: the structure shows unusual coordination to an active site Fe binuclear center.
Purification and characterization of a flavoprotein involved in the degradation of epoxyalkanes by Xanthobacter Py2.
Determination of organoarsenicals in the environment by solid-phase microextraction-gas chromatography-mass spectrometry.
Enhancement of bismuth antibacterial activity with lipophilic thiol chelators.
Specificity and directionality of thiol effects on sinusoidal glutathione transport in rat liver.
Somatostatin depleting potency of cysteamine-related thiols and amines in the rat: structure-activity relation.
Arabinofuranosylpyrrolo[2,3-d]pyrimidines as potential agents for human cytomegalovirus infections.
Inhibition of glucokinase by alloxan through interaction with SH groups in the sugar-binding site of the enzyme.
A new electrophoretic method for determining ligand: technetium stoichiometry in carrier free 99mTc-radiopharmaceuticals.
[Synthesis of 2-amino-1,3-propanedithiol and related compounds].
X-ray diffraction powder studies of some dithiol diesters of long chain acids.

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
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31632
FooDB:FDB008277
Export Tariff Code:2930.90.9190
ChemSpider:View
FAO:1,3-Propanedithiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 108.22676086426
Specific gravity @ 25 °C
Pounds per Gallon 8.962 to 8.97
Refractive Index 1.537 to 1.539 @ 20 °C
Boiling Point 169 to 173°C @ 760 mm Hg
Vapor Pressure 1.952 mmHg @ 25 °C
Flash Point TCC Value 61.11 °C TCC
logP (o/w) 1.73 est
Solubility
alcohol Yes
fats Yes
water, 3880 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Meaty
meaty, sulfurous
General comment At 0.10 % in propylene glycol. meaty sulfurous

Potential Uses

Applications
Flavoring purposes Meat

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 03/07/09 - Keep container tightly closed in cool, well-ventilated place.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
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:
oral-rat LD50 100 - 200 mg/kg
(Eastman Kodak Co., 1955b)

oral-mouse LD50 1070 mg/kg
Reported as ALD (Approximate Lethal Dose)
(Schafer & Bowles, 1985)

intravenous-cat LD50 28 mg/kg
BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of Pharmacology and Experimental Therapeutics. Vol. 87(Suppl), Pg. 6, 1946.

oral-mouse LDLo 1070 mg/kg
Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 1,3-propane dithiol usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.85 (μg/capita/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: 11
Click here to view publication 11
average usual ppmaverage maximum ppm
baked goods: -0.20000
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: -0.20000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.20000
milk products: --
nut products: -0.20000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: -0.20000
soft candy: --
soups: -0.20000
sugar substitutes: --
sweet sauces: --

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 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

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):109-80-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8013
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
propane-1,3-dithiol
Chemidplus:0000109808
EPA/NOAA CAMEO:hazardous materials
RTECS:TZ2585500 for cas# 109-80-8