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Hexan-2,5-diol
HEXANEDIOL · hexane-2,5-diol · Diisopropanol · 2,5-HEXANEDIOL · Hexan-2,5-diol · 2,5-hexanediole · 2,5-hexylenglycol · 2,5-Hexanediol>rac-2,5-hexanediol
Identifikatoren & physikalische Daten
| CAS No. | 2935-44-6 |
|---|---|
| Summenformel | C6H14O2 |
| Durchschnittliche Molmasse | 118,17 g/mol |
| Monoisotopische Masse | 118,09937969 g/mol |
| SMILES | CC(O)CCC(C)O |
| InChIKey | OHMBHFSEKCCCBW-UHFFFAOYSA-N |
| PubChem CID | 18049 |
| ChEBI | CHEBI:84894 |
| EC No. | 220-910-3 |
| DTXSID | DTXSID50871000 |
| Lokaler Name | Hexan-2,5-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 46,5 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 0.62 (estimated) |
| Dichte | Relative density (water = 1): 0.970.961 g/mL at 25 °C (lit.) |
| Löslichkeit | Solubility in water: freely soluble |
| Flammpunkt | 101 °C215 °F |
| Siedepunkt | 216 °C216-218 °C (lit.) |
| Schmelzpunkt | 43 °C43°C |
| Dampfdichte | Relative vapor density (air = 1): 4.1 |
| Physical Description | Colorless liquid[ICSC] Light yellow viscous liquid[Sigma-Aldrich MSDS]COLOURLESS LIQUID. |
| Selbstentzündungstemperatur | 490 °C |
| Brechungsindex | n20/D 1.447(lit.) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 14.87±0.20(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light orange to Yellow |
| BRN | 1719248 |
| Henry-Konstante | 1.4×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014) |
| InChI | 1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3 |
| InChIKey | OHMBHFSEKCCCBW-UHFFFAOYSA-N |
| SMILES | CC(O)CCC(C)O |
| LogP (Verteilungskoeffizient) | -0.060 (est) |
| Oberflächenspannung | 31.9mN/m at 293.15K |
| CAS Datenbank | 2935-44-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2,5-Hexanediol(2935-44-6) |
| EPA chemische Informationen | 2,5-Hexanediol (2935-44-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2,5-Hexanediol |
| Brandgefahren | Combustible. Risk of fire and explosion on contact with oxidants. |
| Gefahrenübersicht | Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats[RTECS] A toxic metabolite of n-hexaneAn eye irritantMay cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glandsChronic exposure may cause nerve degeneration of the central and peripheral nervous systems[ICSC] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Chemical Dangers | Reacts violently with oxidants. This generates fire and explosion hazard. |
| Physical Dangers | The vapour is heavier than air. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Brandbekämpfung | Use water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest. Seek medical attention if you feel unwell.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| Sichere Lagerung | Separated from oxidants. Ventilation along the floor. |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water. Then store and dispose of according to local regulations. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. NO contact with oxidizing agents. See Chemical Dangers |
| Inhalation Risk | No indication can be given about the rate at which a harmful concentration of this substance in the air is reached. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Inhalation Prevention | Use ventilation. |
| Effects of Long Term Exposure | The substance may have effects on the central nervous system and peripheral nervous system. This may result in degeneration of the nerves. |
| Effects of Short Term Exposure | The substance is severely irritating to the eyes. The vapour is irritating to the upper respiratory tract and eyes. The substance may cause effects on the nervous system. This may result in neuropathy. The effects may be delayed. |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Expositionspfade | The substance can be absorbed into the body by ingestion, through the skin and by inhalation. |
| Signs and Symptoms | Sore throat. Cough. Burning sensation behind the breastbone.Redness. Pain. |
| ICSC Environmental Data | Environmental effects from the substance have not been investigated adequately. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29053990 |
| RTECS-Nr. | MO2275000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,5-Hexanediol is used as an organic chemical synthesis intermediate.