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2,5-Dimethylhexin-2,5-diol
HD-M · 2,5-dimethylhex-3-yne-2,5-diol · 3-Hexyne-2,5-diol, 2,5-dimethyl- · DIMETHYL HEXYNEDIOL · d43 · D 43 · olfiney · Hexadiindiol
Identifikatoren & physikalische Daten
| CAS No. | 142-30-3 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | CC(C)(O)C#CC(C)(C)O |
| InChIKey | IHJUECRFYCQBMW-UHFFFAOYSA-N |
| PubChem CID | 8883 |
| ChEMBL | CHEMBL3188902 |
| EC No. | 205-533-4 |
| DTXSID | DTXSID2027096 |
| Lokaler Name | 2,5-Dimethylhexin-2,5-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 160 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| Dichte | 0.949 @ 20 °C/20 °C0,949 g/cm3 |
| Color/Form | WHITE CRYSTALS |
| Löslichkeit | SOL IN WATERVERY SOL IN ALCOHOL, ETHER, ACETONEVERY SOL IN BENZENESOL IN CHLOROFORMSLIGHTLY SOL IN CARBON TETRACHLORIDE, NAPHTHAVERY SOL IN ETHYL ACETATE240g/l240 g/L (20 ºC) |
| Siedepunkt | 205 °C @ 759 MM HG121-123 °C/7 mmHg (lit.) |
| Schmelzpunkt | 95 °C90-94 °C (lit.) |
| Dampfdruck | 0.00981 [mmHg]0.025 hPa (40.3 °C) |
| Physical Description | Large CrystalsWhite solid[HSDB] Tan or off-white crystalline solid[MSDSonline] |
| Brechungsindex | 1.4179 (estimate) |
| Flammpunkt | 102°C |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 12.91±0.29(Predicted) |
| Aggregatzustand | Crystalline Flakes or Powder |
| Farbe | White to light yellow |
| BRN | 969835 |
| InChI | 1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3 |
| InChIKey | IHJUECRFYCQBMW-UHFFFAOYSA-N |
| SMILES | CC(C)(O)C#CC(C)(C)O |
| LogP (Verteilungskoeffizient) | 0.81 at 25℃ |
| CAS Datenbank | 142-30-3(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Hexyne-2,5-diol, 2,5-dimethyl-(142-30-3) |
| EPA chemische Informationen | 3-Hexyne-2,5-diol, 2,5-dimethyl- (142-30-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH317 (39.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 175 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 3-Hexyne-2,5-diol, 2,5-dimethyl-3-Hexyne-2,5-diol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Hexyne-2,5-diol, 2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)SP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Cease Manufacture Update: 05-08-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/116082,5-Dimethyl-3-hexyne-2,5-diol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritantMay cause skin sensitization[MSDSonline - Alfa Aesar] |
| Hazard Classes and Categories | Skin Sens. 1 (39.4%) |
| Unerwünschte Wirkungen | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29053980 |
| RTECS-Nr. | MR0176000 |
| R-Sätze (R) | 42/43 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 7-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 142-30-3(Hazardous Substances Data) |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Beschreibung
2,5-Dimethyl-3-hexyne-2,5-diol is a white to yellowish powder or agglomerated alkyne compound commonly used in the manufacture of chemical products and preparations. It is used as a chemical intermediate in spices and peroxide catalysts, and as a drawing lubricant, defoamer, and coupling agent in resin coatings. In addition, it can also be applied as surfactant component and electroplating auxiliary.