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3-Butene-1,2-diol
Erythrol · EPB(TM) DIOL · Butene glycol · 3-buten-1,2-diol · 1-Butene-3,4-diol · 3-Butene-1,2-diol · BUT-3-ENE-1,2-DIOL · R,S-3-BUTENE-1,2-DIOL
Identifikatoren & physikalische Daten
| CAS No. | 497-06-3 |
|---|---|
| Summenformel | C4H8O2 |
| Durchschnittliche Molmasse | 88,11 g/mol |
| Monoisotopische Masse | 88,0524295 g/mol |
| SMILES | C=CC(O)CO |
| InChIKey | ITMIAZBRRZANGB-UHFFFAOYSA-N |
| PubChem CID | 10338 |
| EC No. | 207-835-1 |
| DTXSID | DTXSID60870564 |
| Lokaler Name | 3-Buten-1,2-diol |
Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 42,8 |
| Polymers | Plastics & Rubber -> Other Monomers |
| Dampfdruck | 0.24 [mmHg] |
| Physical Description | Clear colorless liquid with a mild odor of alcohol[Acros Organics MSDS] |
| Schmelzpunkt | 15.1°C (estimate) |
| Siedepunkt | 195 °C/733 mmHg (lit.) |
| Dichte | 1.047 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.462 |
| Flammpunkt | 222 °F |
| Lagerbedingungen | Amber Vial, -20°C Freezer, Under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 13.68±0.20(Predicted) |
| Wichte | 1.047 |
| Farbe | Clear Colorless |
| BRN | 1633578 |
| Henry-Konstante | 7.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2 |
| InChIKey | ITMIAZBRRZANGB-UHFFFAOYSA-N |
| SMILES | C(O)C(O)C=C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Causes changes in urine in 4-week inhalation studies of rats and miceCauses other liver changes and hypoglycemia in acute intraperitoneal studies of miceIntraperitoneal LD50 (rat) = 250 mg/kg[RTECS] A reactive monomer that gradually polymerizes at room temperatureAn irritant[Acros Organics MSDS] See 1,4-Dihydroxy-2-butene and 3-Buten-2-ol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Decomposition product of Erythritol.