Identifikatoren & physikalische Daten
| CAS No. | 1517-66-4 |
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| Summenformel | C5H12O |
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| Durchschnittliche Molmasse | 88,15 g/mol |
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| Monoisotopische Masse | 88,088815 g/mol |
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| SMILES | CC(C)C(C)O |
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| InChIKey | MXLMTQWGSQIYOW-UHFFFAOYSA-N |
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| PubChem CID | 11732 |
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| ChEMBL | CHEMBL443470 |
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| ChEBI | CHEBI:77517 |
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| EC No. | 209-950-2 |
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| DTXSID | DTXSID20862268 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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| Polarare Oberfläche (TPSA) | 20,2 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 6 |
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| Formalladung | 0 |
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| Komplexität | 32 |
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| LogP (Verteilungskoeffizient) | 1.28 |
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| Dichte | 0.815-0.821 |
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| Löslichkeit | 56 mg/mL at 25 °C(in ethanol) |
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| Siedepunkt | 112.00 to 114.00 °C. @ 760.00 mm Hg112 °C |
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| Dampfdruck | 9.15 [mmHg] |
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| Brechungsindex | 1.406-1.412 |
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| Physical Description | Liquid[Merck Index] Colorless liquid[Alfa Aesar MSDS] |
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| Kovats Retention Index | 663668683690699670672666671692.16526567001094112411181079110011081090108910911083 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (12.8%): Flammable liquid and vapor [Warning Flammable liquids]H332 (99.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (99.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1475 reports by companies from 13 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. |
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| Regulatorische Informationen | Chemical: 2-Butanol, 3-methyl-2-Butanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| Gefahrenübersicht | Overexposure may cause skin, eye, nose, and throat irritation, headache, dizziness, dyspnea, nausea, and vomiting[Merck Index] Safe when used as a flavoring agent in food[JECFA] A respiratory tract irritantHarmful by inhalationMay defat the skin[Alfa Aesar MSDS] See 2-Methyl-1-butanol and 2-Methyl-2-butanol. |
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| Hazard Classes and Categories | Flam. Liq. 3 (12.8%)Acute Tox. 4 (99.2%)STOT SE 3 (99.7%) |
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| Expositionsschutz und Persönliche Schutzausrüstung | 20.0 [ppm] |
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| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
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