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1,8-octane dithiol

Chemical Structure

General Material Information

Preferred name 1,8-octane dithiol
Trivial Name 1,8-Octanedithiol
Short Description 1,8-octanedithiol
Formula C8 H18 S2
CAS Number 1191-62-4
FEMA Number 3514
Flavis Number 12.034
ECHA Number 214-738-8
FDA UNII KH3W3161HS
Nikkaji Number J86.719E
Beilstein Number 1735431
MDL MFCD00003574
COE Number 2331
xLogP3-AA 3.30 (est)
NMR Predictor External link
JECFA Food Flavoring 541 1,8-octanedithiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 1191-62-4 ; 1,8-OCTANEDITHIOL
Synonyms
  • 1,8-dimercaptooctane
  • 1,8-dioctyl mercaptan
  • octamethylene dimercaptan
  • 1,8-octamethylene dithiol
  • 1,8-octamethylenedithiol
  • octane-1,8-dithiol
  • 1,8-octanedithiol
  • 1,8-Octanedithiol
  • 1,8-Octamethylenedithiol

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

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Literature & References

octane-1,8-dithiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1191-62-4
Pubchem (cid):14493
Pubchem (sid):134980818
Publications by PubMed
Quantitative bimolecular recombination in organic photovoltaics through triplet exciton formation.
An important side reaction using the thiol, 3,6-dioxa-1,8-octanedithiol (DODT), in 9-fluorenylmethoxycarbonyl-based solid phase peptide synthesis.
Regioisomer-dependent endo- and exocyclic coordination of bis-dithiamacrocycles.
Interplay of nanoscale domain purity and size on charge transport and recombination dynamics in polymer solar cells.
Identification of vibrational signatures from short chains of interlinked molecule-nanoparticle junctions obtained by inelastic electron tunnelling spectroscopy.
Conductive probe AFM study of Pt-thiol and Au-thiol contacts in metal-molecule-metal systems.
Anchoring sites to the STM tip can explain multiple peaks in single molecule conductance histograms.
The effect of solvent additives on morphology and excited-state dynamics in PCPDTBT:PCBM photovoltaic blends.
Oxidation of 3,6-dioxa-1,8-octanedithiol by platinum(IV) anticancer prodrug and model complex: kinetic and mechanistic studies.
Performance characteristics of polymer photovoltaic solar cells with an additive-incorporated active layer.
Green polymer chemistry: living dithiol polymerization via cyclic intermediates.
Preparation of a polymeric ionic liquid-coated solid-phase microextraction fiber by surface radical chain-transfer polymerization with stainless steel wire as support.
Probing the nanoscale phase separation and photophysics properties of low-bandgap polymer:fullerene blend film by near-field spectroscopic mapping.
Influence of different spacer arms on Mimetic Ligand™ A2P and B14 membranes for human IgG purification.
Gap size dependent transition from direct tunneling to field emission in single molecule junctions.
Experimental and theoretical investigation of effect of spacer arm and support matrix of synthetic affinity chromatographic materials for the purification of monoclonal antibodies.
Formation of a 1,8-octanedithiol self-assembled monolayer on Au(111) prepared in a lyotropic liquid-crystalline medium.
Citric-acid-derived photo-cross-linked biodegradable elastomers.
Electron-phonon interactions in single octanedithiol molecular junctions.
Rapid approach to biobased telechelics through two one-pot thiol-ene click reactions.
Breaking mechanism of single molecular junctions formed by octanedithiol molecules and Au electrodes.
Fabrication of shuttle-junctions for nanomechanical transfer of electrons.
Molecular electron transport changes upon structural phase transitions in alkanethiol molecular junctions.
Molecular orientation in octanedithiol and hexadecanethiol monolayers on GaAs and Au measured by infrared spectroscopic ellipsometry.
Fullerene C60 films cross-linked with octane-1,8-dithiol: preparation, characterization and the use as template for chemical deposition of gold nanoparticles.
Nanografting versus solution self-assembly of alpha,omega-alkanedithiols on Au(111) investigated by AFM.
Modulating the conductance of a Au-octanedithiol-Au molecular junction.
Immobilization of Prussian Blue nanoparticles onto thiol SAM modified Au electrodes for electroanalytical or biosensor applications.
Structural contributions to charge transport across Ni-octanedithiol multilayer junctions.
Interpretation of stochastic events in single molecule conductance measurements.
Deposition of gold nanoparticles onto thiol-functionalized multiwalled carbon nanotubes.
Formation of alkanethiol and alkanedithiol monolayers on GaAs(001).
Novel one-dimensional nanogap created with standard optical lithography and evaporation procedures.
Preparation and characterization of nitrilotriacetic-acid-terminated self-assembled monolayers on gold surfaces for matrix-assisted laser desorption ionization-time of flight-mass spectrometry analysis of proteins and peptides.
Copolymeric polythioesters by lipase-catalyzed thioesterification and transthioesterification of alpha,omega-alkanedithiols.
Thio wax ester biosynthesis utilizing the unspecific bifunctional wax ester synthase/acyl coenzyme A:diacylglycerol acyltransferase of Acinetobacter sp. strain ADP1.
Stability and cleavage conditions of (2-furyl)-L-alanine-containing peptides.
The use of DODT as a non-malodorous scavenger in Fmoc-based peptide synthesis.
S-methyl derivatives from thiol compounds by the pyrolytic reaction with trimethylsulfonium hydroxide.

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB40348
FooDB:FDB020073
Export Tariff Code:2930.90.9190
ChemSpider:View
FAO:1,8-Octanedithiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 178.3614654541
Specific gravity @ 25 °C
Pounds per Gallon 8.03 to 8.113
Refractive Index 1.501 to 1.507 @ 20 °C
Boiling Point 269 to 270°C @ 760 mm Hg
Vapor Pressure 0.012 mmHg @ 25 °C
Flash Point TCC Value 112.78 °C TCC
logP (o/w) 4.214 est
Solubility
alcohol Yes
oils Yes
water, 15.79 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, meaty, mushroom, earthy
General comment At 0.10 % in propylene glycol. sulfurous meaty mushroom earthy
Flavor Type: Earthy
earthy, mushroom, fatty, meaty
General comment Earthy mushroom fatty meaty
FEMA specifies that total dithiols added to a foodstuff should not exceed 1.0 ppm. Kosher.Artificial: not reported found in nature. Used in poultry, meat, soup and savoury flavours. Normal use levels in finished consumer product: 0.002-0.2 ppm. Earthy/mushroom; sweet/fatty/meaty, on dilution

Potential Uses

Applications
Flavoring purposes Meat, Mushroom

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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-mouse LD50 [sex: M,F (5/sex/group)] 882 (940 M, 1300 F) mg/kg
(Bailey, 1976b)

oral-mouse LD50 [sex: M,F] 1262 mg/kg
(Moran et al., 1980)

oral-mouse LD50 882 mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 1,8-octane dithiol usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.10 (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: 10
Click here to view publication 10
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: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
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 ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :14493
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
octane-1,8-dithiol
Chemidplus:0001191624
RTECS:RG9610000 for cas# 1191-62-4