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Propan-1,3-dithiol
1,3-PROPANEDITHIOL · propane-1,3-dithiol · PDT · FEMA 3588 · 1,3-dimercaptopropan · 1,3-Propanedimercaptan · NDR-132 · 1,3-diethyl thiol
Identifikatoren & physikalische Daten
| CAS No. | 109-80-8 |
|---|---|
| Summenformel | C3H8S2 |
| Durchschnittliche Molmasse | 108,23 g/mol |
| Monoisotopische Masse | 108,0067426 g/mol |
| SMILES | SCCCS |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| PubChem CID | 8013 |
| ChEBI | CHEBI:44864 |
| EC No. | 203-706-9 |
| DTXSID | DTXSID0059376 |
| Lokaler Name | Propan-1,3-dithiol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 12 |
| Dichte | 1.0722 at 68 °F (NTP, 1992) - Denser than waterwill sink1.077-1.078 (d20/4)1.078 g/mL at 25 °C (lit.) |
| Löslichkeit | less than 1 mg/mL at 70 °F (NTP, 1992)insoluble in watermiscible in fat(in ethanol)<0.1 g/100 mL at 21 ºC |
| Flammpunkt | 138 °F (NTP, 1992) |
| Siedepunkt | 336 °F at 760 mmHg (NTP, 1992)169.00 to 173.00 °C. @ 760.00 mm Hg169-173 °C105 °C (100 mm Hg)63 °C (15 mm Hg)169 °C (lit.) |
| Schmelzpunkt | -110 °F (NTP, 1992)-79 °C-79 °C (lit.) |
| Dampfdruck | 16.3 mmHg at 28 °F22.8 mmHg at 77 °F34.6 mmHg at 108 °F (NTP, 1992)22.8 [mmHg]5 mm Hg ( 37.7 °C) |
| Brechungsindex | 1.537-1.539n20/D 1.539(lit.) |
| Physical Description | 1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)Liquid with a disagreeable odor[Merck Index] Clear orange liquid[NTP] Clear colorless to pale yellow liquid[Acros Organics MSDS]liquid with odour of sulfur or meat |
| Kovats Retention Index | 92189895186114571448 |
| Dampfdichte | >1 (vs air) |
| FEMA | 3588 | 1,3-PROPANEDITHIOL |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 9.86±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear light yellow |
| Wichte | 1.078 |
| Geruch | at 0.10 % in propylene glycol. meaty sulfurous |
| Geruchsart | meaty |
| Biologische Quelle | synthetic |
| Merck | 14,7801 |
| JECFA Number | 535 |
| BRN | 1071197 |
| Stabilität | Stable. Incompatible with oxidizing agents, bases, reducing agents, alkali metals. Store cool. |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| SMILES | SCCCS |
| LogP (Verteilungskoeffizient) | 1.70 |
| CAS Datenbank | 109-80-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Propanedithiol(109-80-8) |
| EPA chemische Informationen | 1,3-Propanedithiol (109-80-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.WarningH302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (83.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 154 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 11 of 154 reports by companies.There are 15 notifications provided by 143 of 154 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-PropanedithiolStatus: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/198021,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.ACUTE/CHRONIC HAZARDS: This compound emits highly toxic fumes when heated to decomposition. It may cause skin, eye, mucous membrane and upper respiratory tract irritation. (NTP, 1992) |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant[NTP] May cause irritation and CNS effects[Acros Organics MSDS] See Thiols. |
| Reaktive Gruppe | Sulfides, Organic |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Organosulfides, such as 1,3-DIMERCAPTOPROPANE, are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. This compound may react with oxidizers, bases, reducing agents and alkali metals. (NTP, 1992) |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (16.9%)Skin Irrit. 2 (85.7%)Eye Irrit. 2A (83.8%)STOT SE 3 (83.1%) |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992) |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should store this chemical under freezer conditions, and keep it away from all oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992) |
| Isolation and Evacuation | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directionsalso, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3336 |
| Zollcode | 29309070 |
| RTECS-Nr. | TZ2585500 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: > 50 - 300 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralFlam. Liq. 3Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in cooked or boiled beef.
Verwenden
1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.