| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 1191-43-1 |
| ECHA EC Number: | 214-735-1 |
| FDA UNII: | RWN7RM884E |
| CoE Number: | 11486 |
| Category: | flavoring agents |
| IUPAC Name: | 1,6-hexane dithiol |
| InChI : | InChI=1/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 |
| Std.InChI: | InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 |
| InChIKey : | SRZXCOWFGPICGA-UHFFFAOYAO |
| Std.InChIKey: | SRZXCOWFGPICGA-UHFFFAOYSA-N |
| SMILES : | C(CCCS)CCS |
| MDL: | MFCD00004910 |
| Molar Refractivity : | 45.63 ± 0.3 cm3 (est) |
| Parachor : | 374.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.498 ± 0.02 (est) |
| Surface Tension : | 33.5 ± 3.0 dyne/cm (est) |
| Density : | 0.965 ± 0.06 g/cm3 (est) |
| Polarizability : | 18.09 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 540 1,6-hexanedithiol |
| DG SANTE Food Flavourings: | 12.067 hexane-1,6-dithiol |
| FEMA Number: | 3495 1,6-hexanedithiol |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 1191-43-1 ; 1,6-HEXANEDITHIOL |
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.99500 to 0.99800 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.289 to 8.314 |
| Refractive Index: | 1.51100 to 1.51500 @ 20.00 °C. |
| Melting Point: | -21.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 118.00 to 119.00 °C. @ 15.00 mm Hg |
| Boiling Point: | 242.00 to 243.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.051000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 195.00 °F. TCC ( 90.56 °C. ) |
| logP (o/w): | 3.195 (est) |
| Soluble in: | |
| alcohol | |
| fats | |
| water, 146.9 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| 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 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: | |
| intraperitoneal-mouse LD50 100 mg/kg National Technical Information Service. Vol. AD277-689 intravenous-cat LD50 83 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: ATAXIA Journal of Pharmacology and Experimental Therapeutics. Vol. 87(Suppl), Pg. 6, 1946. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| inhalation-mouse LC > 1490 mg/m3/10 National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. Aug, 1942. | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 1,6-hexane dithiol usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.60 (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 ppm | average 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: | - | - | |
| 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 :14491 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| hexane-1,6-dithiol |
| Chemidplus:0001191431 |
| RTECS:MO3500000 for cas# 1191-43-1 |
| hexane-1,6-dithiol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1191-43-1 |
| Pubchem (cid): | 14491 |
| Pubchem (sid): | 134980816 |
| Pherobase: | View |
| (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): | HMDB31709 |
| FooDB: | FDB008372 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 1,6-Hexanedithiol |
| 1,6- | diercaptohexane |
| 1,6- | dimercaptohexane |
| hexamethlyene dimercaptan | |
| hexamethylene dimercaptan | |
| 1,6- | hexamethylenedithiol |
| 1,6- | hexane dimercaptan |
| hexane-1,6-dithiol | |
| 1,6- | hexanedimercaptan |
| 1, 6 | hexanedithiol |
| 1,6- | hexanedithiol |
| USAF uctl-72 |
