Identifikatoren & physikalische Daten
| CAS No. | 1335-94-0 |
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| Summenformel | C14H22O |
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| Durchschnittliche Molmasse | 206,32 g/mol |
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| Monoisotopische Masse | 206,16706532 g/mol |
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| SMILES | CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C |
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| InChIKey | JZQOJFLIJNRDHK-CMDGGOBGSA-N |
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| PubChem CID | 5371002 |
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| ChEMBL | CHEMBL3183603 |
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| ChEBI | CHEBI:10284 |
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| EC No. | 201-219-6 |
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| DTXSID | DTXSID4047042 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
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| Polarare Oberfläche (TPSA) | 17,1 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 15 |
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| Formalladung | 0 |
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| Komplexität | 307 |
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| Dichte | 0.932-0.939 |
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| Löslichkeit | 110 mg/L @ 20 °C (exp)1 ml in 4 ml 70% alcohol (in ethanol) |
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| Siedepunkt | 110.00 to 112.00 °C. @ 3.00 mm Hg110 -112 °C (3.2 mm Hg) |
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| Schmelzpunkt | < 25 °C |
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| Brechungsindex | 1.497-1.503 |
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| Physical Description | Solidcolourless to pale yellow liquid |
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| Kovats Retention Index | 1545.9 |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 78.5% (1323 of 1686) of all reports.H412 (17.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1686 reports by companies from 6 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1323 of 1686 reports by companies.There are 5 notifications provided by 363 of 1686 reports by companies with hazard statement code(s).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.Warning |
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| Regulatorische Informationen | Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-Chemical: IroneRegulation (EC) No 1831/2003 (amended)Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/197003-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | IMAP assessments - Ionones: Human health tier II assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| Hazard Classes and Categories | Aquatic Chronic 3 (17.7%)Skin irritation - category 2Skin sensitisation - category 1 |
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