Grundinformationen
- Standard-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- Summenformel
- C10H5F17O
- Durchschnittliche Molmasse
- 464,12 g/mol
- Monoisotopische Masse
- 464,00689452
Überblick
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It is functionally related to a decan-1-ol.
Namen und Bezeichner
- Bevorzugter Name
- 1,1,2,2-Tetrahydroperfluoro-1-decanol
- IUPAC
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol
- Lokaler Name
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluordecan-1-ol
- Englischer Name
- 1H,1H,2H,2H-Perfluoro-1-decanol
- Summenformel
- C10H5F17O
- Molmasse
- 464.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
678-39-7- PubChem CID
- 69619
- DTXSID
DTXSID7029904- ChEMBL
CHEMBL3183784- ChEBI
CHEBI:63919- UNII
- UM7L66OFE1
- EC Number
- 211-648-0
- Nikkaji
- J205.980K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,7
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 18
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 559
Experimentelle und physikochemische Eigenschaften
PFAS
PFAS -> Other/unspecified
PFAS -> PFAS with analytical method available
PFAS
PFAS -> Identified in migrating and extractable food contact chemical data
PFAS -> Other/unspecified
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Vapor Pressure
0.02 [mmHg]
0.48 ± 0.01 [log Psd at 298.15 K (Pa)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 50 °C · 50 °C
- Siedepunkt
- 113 °C · 113°C 10mm
- Dichte
- 1.633 · 1.633±0.06 g/cm3(Predicted)
- Flammpunkt
- None
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in chloroform and methanol.
- Aggregatzustand
- solid
- pka
- 14.28 · 14.28±0.10(Predicted)
- Farbe
- tan
- BRN
- 2227487 · 2227487
- Henry's Law Constant
- 2 · 2.0×10-4 mol/(m3Pa) at 25℃, Abusallout et al. (2022)
- Major Application
- 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 · 678-39-7(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- (678-39-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 96.5% (55 of 57) of all reports.
Not Classified
Aggregated GHS information provided per 57 reports by companies from 4 notifications to the ECHA C&L Inventory.
Warning
H373: 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)
Gefahrenhinweise
Regulatory Information
Chemical: 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-
Hazard Traits - Bioaccumulation; Environmental Persistence
S - 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-ol
1-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.
Hazards Summary
PFOA (perfluorooctanoic acid) is the major mammalian metabolite; Adverse effects to liver (males at 25 mg/kg/day) and kidney (females at 125 mg/kg/day) observed in 90-day oral study of rats; No 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 Classified
Specific target organ toxicity - Repeated exposure - Category 2 (liver)
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29055900
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
Chemie und Industrie
Verwendung und Herstellung
Uses
Used to make surfactant and polymeric products with a range of commercial applications (may contain small amounts of residual unreacted material); The polymers are primarily used for coating textiles, paper, and carpet for oil, stain, and water repellency; [ECHA - RAC]
Pulp and Paper Processing [Category: Industry]
non-polymer PFAS -> Automotive -> Automotive waxes and polish
• Detected in dental floss [Ref: KEMI Swedish Chemical Agency. 2015b. Occurrence and Use of Highly Fluorinated Substances and Alternatives.]
Use Classification
PFAS -> F-telomer alcohols (FTOH)
PFAS (n:2 fluorotelomer alcohols, n=4)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
PFAS
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Ergänzende Hinweise
DefinitionChEBI: A fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group.
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