HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,4-Dithian-2,5-diol
1,4-DITHIANE-2,5-DIOL · DITHIANE · DHDT · FEMA 3826 · p-Dithiane-2,5-diol · 1,4-dithane-2,5-diol · 1,4-Dithiane-2,5-dio · MERCATOACETALDEHYDE DIMER
Identifikatoren & physikalische Daten
| CAS No. | 40018-26-6 |
|---|---|
| Summenformel | C4H8O2S2 |
| Durchschnittliche Molmasse | 152,2 g/mol |
| Monoisotopische Masse | 151,9965715 g/mol |
| SMILES | OC1CSC(O)CS1 |
| InChIKey | YUIOPHXTILULQC-UHFFFAOYSA-N |
| PubChem CID | 98330 |
| ChEBI | CHEBI:179581 |
| EC No. | 254-751-6 |
| DTXSID | DTXSID90865983 |
| Lokaler Name | 1,4-Dithian-2,5-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 68,4 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightlyslightly soluble in watersoluble in alcohol(in ethanol)H2O: 0.39% at 20 °C3.9 g/L (20 ºC) |
| Schmelzpunkt | 130.00 °C. @ 760.00 mm Hg130 °C (dec.) (lit.) |
| Physical Description | white to off-white powder |
| Siedepunkt | 244.73°C (rough estimate) |
| Dichte | 1.224 (estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5200 (estimate) |
| FEMA | 3826 | 2,5-DIHYDROXY-1,4-DITHIANE |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 12.04±0.40(Predicted) |
| Farbe | White to yellow |
| pH | 4.9 (3.9g/l, H2O) |
| Geruch | at 0.10 % in propylene glycol. sulfury meaty toasted bread broth egg tomato |
| Geruchsart | sulfurous |
| Biologische Quelle | synthetic |
| JECFA Number | 550 |
| BRN | 104402 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 |
| InChIKey | YUIOPHXTILULQC-UHFFFAOYSA-N |
| SMILES | OC1CSC(O)CS1 |
| LogP (Verteilungskoeffizient) | -0.276 at 22.8℃ and pH6.3 |
| CAS Datenbank | 40018-26-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1439 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,4-Dithiane-2,5-diolCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 17-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/190502,5-Dihydroxy-1,4-dithiane: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (95.2%) |
| F | 1-8-10-13 |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN2811 |
| Zollcode | 29349990 |
| R-Sätze (R) | 22-41-43-52/53-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36/37/39-61-37/39-24-36 |
| Gefahrenklasse | 6.1Acute Tox. 2 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1ASTOT RE 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
1,4-Dithiane-2,5-diol is a hydroxylated dithiane derivative with phytogrowth-inhibitory and antibacterial activities.