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2,5-Dimethylhexan-2,5-diol
2,5-DIMETHYLHEXANE-2,5-DIOL · 2,5-Hexanediol, 2,5-dimethyl- · 1,1,4,4-Tetramethyl-1,4-butanediol · nsc5595 · ai3-20685 · 5-hexanediol · -2,5-hexanedioL · DiMethyl-2,5-hexan
Identifikatoren & physikalische Daten
| CAS No. | 110-03-2 |
|---|---|
| Summenformel | C8H18O2 |
| Durchschnittliche Molmasse | 146,23 g/mol |
| Monoisotopische Masse | 146,13067981 g/mol |
| SMILES | CC(C)(O)CCC(C)(C)O |
| InChIKey | ZWNMRZQYWRLGMM-UHFFFAOYSA-N |
| PubChem CID | 8031 |
| ChEMBL | CHEMBL1476371 |
| EC No. | 203-731-5 |
| DTXSID | DTXSID0026830 |
| Lokaler Name | 2,5-Dimethylhexan-2,5-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 91 |
| Dichte | 0.898 G/ML @ 20 °C0,898 g/cm3 |
| Color/Form | PRISMS FROM ETHYL ACETATE, FLAKES FROM PETROLEUM ETHERWHITE CRYSTALS |
| Löslichkeit | SOL IN WATERVERY SOL IN ALCOHOL, HOT BENZENE, CHLOROFORMSOL IN ACETONEINSOL IN CARBON TETRACHLORIDE, KEROSENESOLUBLE |
| Siedepunkt | 118 °C @ 15 MM HG214-215 °C (lit.) |
| Schmelzpunkt | 92 °C86-90 °C (lit.) |
| Physical Description | Large CrystalsCBIWhite solid[HSDB] Crystalline flakes[MSDSonline] |
| Kovats Retention Index | 916 |
| Dampfdruck | 0.18Pa at 20℃ |
| Brechungsindex | 1.4429 (estimate) |
| Flammpunkt | 126 °C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Flakes |
| pKa (Säurekonstante) | 15.07±0.29(Predicted) |
| Farbe | White |
| Geruch | mild camphor |
| BRN | 1361437 |
| Henry-Konstante | 1.4×101 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3 |
| InChIKey | ZWNMRZQYWRLGMM-UHFFFAOYSA-N |
| SMILES | CC(C)(O)CCC(C)(C)O |
| LogP (Verteilungskoeffizient) | 0.21 at 23℃ |
| CAS Datenbank | 110-03-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2,5-Hexanediol, 2,5-dimethyl-(110-03-2) |
| EPA chemische Informationen | 2,5-Hexanediol, 2,5-dimethyl- (110-03-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (16.5%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (78.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 133 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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: 2,5-Hexanediol, 2,5-dimethyl-2,5-Hexanediol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Hexanediol, 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: Active Update: 04-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/142632,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (16.5%)Eye Dam. 1 (78.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29053980 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 110-03-2(Hazardous Substances Data) |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.
Herstellung & Synthese
synthetische
The raw materials 2,5-Dimethyl-3-hexyne-2,5-diol (37.4 g, 263 mmol), ethyl acetate (60 mL), and Pd/C catalyst (0.285 g, 2.63 mmol, 1 mol %) were added to an autoclave. The hydrogen gas was slowly added to 10 bar. When the hydrogenation reaction was performed for 12 hours and then removed the hydrogen gas. Finally, 2,5-Dimethyl-2,5-hexanediol is obtained by purification.