Identifikatoren & physikalische Daten
| CAS No. | 131-70-4 |
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| Summenformel | C12H14O4 |
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| Durchschnittliche Molmasse | 222,24 g/mol |
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| Monoisotopische Masse | 222,08920892 g/mol |
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| SMILES | CCCCOC(=O)c1ccccc1C(=O)O |
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| InChIKey | YZBOVSFWWNVKRJ-UHFFFAOYSA-N |
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| PubChem CID | 8575 |
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| ChEMBL | CHEMBL2447930 |
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| ChEBI | CHEBI:88522 |
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| EC No. | 205-036-2 |
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| DTXSID | DTXSID4040002 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
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| Polarare Oberfläche (TPSA) | 63,6 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 6 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 249 |
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| Stoffklassen | Phthalate |
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| SpringerMaterials Properties | Viscosity |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| Schmelzpunkt | 73.5 °C |
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| Physical Description | Solid |
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| Collision Cross Section | 151.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4040002]163.94 Ų [M+Na]+ |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH360 (97.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.H360Df: May damage the unborn childSuspected of damaging fertility [Danger Reproductive toxicity] |
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| Regulatorische Informationen | Chemical: 1,2-Benzenedicarboxylic acid, monobutyl esterHazard Traits - Developmental ToxicityEndocrine ToxicityImmunotoxicityReproductive ToxicityRespiratory Toxicity |
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| Weitere Sicherheitsinformationen | IMAP assessments - Monoesters of C4-6 side-chain transitional phthalates: Human health tier II assessment |
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| Hazard Classes and Categories | Repr. 1B (97.6%)Reproductive toxicity - category 1B |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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