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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluordecan-1-ol
8:2 FTOH · 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-ol · 1H,1H,2H,2H-PERFLUORODECAN-1-OL · 1H,1H,2H,2H-PERFLUORODECANOL · 1,1,2,2-Tetrahydroperfluoro-1-Decanol/2-(Perfluorooctyl)Ethanol/1H,1H,2H,2H-Perfluorodecan-1-Ol · TEOH-8 · DAIKIN A-1820 · JACS-678-39-7
Identifikatoren & physikalische Daten
| CAS No. | 678-39-7 |
|---|---|
| Summenformel | C10H5F17O |
| Durchschnittliche Molmasse | 464,12 g/mol |
| Monoisotopische Masse | 464,00689452 g/mol |
| SMILES | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| InChIKey | JJUBFBTUBACDHW-UHFFFAOYSA-N |
| PubChem CID | 69619 |
| ChEMBL | CHEMBL3183784 |
| ChEBI | CHEBI:63919 |
| EC No. | 211-648-0 |
| DTXSID | DTXSID7029904 |
| Lokaler Name | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluordecan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 5,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 18 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 559 |
| Stoffklassen | Other Classes -> Halogenated Alcohols |
| PFAS | PFAS -> Other/unspecifiedPFAS -> PFAS with analytical method availablePFAS -> Identified in migrating and extractable food contact chemical dataPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| LogP (Verteilungskoeffizient) | 6.14 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Dampfdruck | 0.02 [mmHg]0.48 ± 0.01 [log Psd at 298.15 K (Pa)] |
| Physical Description | Waxy solid[ECHA - Proposal for Harmonised Classification and Labelling] White crystalline powder[Sigma-Aldrich MSDS] |
| Enthalpy of Sublimation | 85.0 ± 6.2 [ΔsubHb (kJ/mol) at 296.2-306.2 K] |
| Schmelzpunkt | 50 °C |
| Siedepunkt | 113°C 10mm |
| Dichte | 1.633±0.06 g/cm3(Predicted) |
| Flammpunkt | None |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in chloroform and methanol. |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 14.28±0.10(Predicted) |
| Farbe | tan |
| BRN | 2227487 |
| Henry-Konstante | 2.0×10-4 mol/(m3Pa) at 25℃, Abusallout et al. (2022) |
| Hauptanwendungen | PFAS testing |
| InChI | InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2 |
| InChIKey | JJUBFBTUBACDHW-UHFFFAOYSA-N |
| SMILES | C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| CAS Datenbank | 678-39-7(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- (678-39-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 96.5% (55 of 57) of all reports.Not ClassifiedAggregated GHS information provided per 57 reports by companies from 4 notifications to the ECHA C&L Inventory.WarningH373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]P260, P319, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Chemical: 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-Hazard Traits - BioaccumulationEnvironmental PersistenceS - indicates a substance that is identified in a final Significant New Use Rule.Substance: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Weitere Sicherheitsinformationen | IMAP assessments - Indirect precursors to perfluorooctanoic acid (PFOA): Environment tier II assessment |
| Gefahrenübersicht | PFOA (perfluorooctanoic acid) is the major mammalian metaboliteAdverse effects to liver (males at 25 mg/kg/day) and kidney (females at 125 mg/kg/day) observed in 90-day oral study of ratsNo effects on fertility observed in oral study of rats (FTOH mixture containing 27% 8:2 FTOH)Developmental toxicity reported in rats in the presence of maternal toxicity[ECHA - Proposal for Harmonised Classification and Labelling] May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Not ClassifiedSpecific target organ toxicity - Repeated exposure - Category 2 (liver) |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29055900 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |