化工社化工社 化学情報印刷レポート · 研究参考用
1H,1H,2H,2H-ヘプタデカフルオロ-1-デカノール
1H,1H,2H,2H-ヘプタデカフルオロ-1-デカノール · 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-ヘプタデカフルオロデカン-1-オール · 1H,1H,2H,2H-ペルフルオロデカノール · 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-ヘプタデカフルオロ-1-デカノール · 1,1,2,2-テトラヒドロヘプタデカフルオロデカノール · 2-(ヘプタデカフルオロオクチル)エタノール · ３，３，４，４，５，５，６，６，７，７，８，８，９，９，１０，１０，１０ヘプタデカフルオロデカン１オル · 2-(ペルフルオロ-n-オクチル)エタノール
識別子と物理属性
| CAS No. | 678-39-7 |
|---|---|
| 分子式 | C10H5F17O |
| 平均分子量 | 464.12 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 1H,1H,2H,2H-ヘプタデカフルオロ-1-デカノール |
化学・物理的性質
| XLogP | 5.7 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 18 |
| 回転可能結合数 | 8 |
| 重原子数 | 28 |
| 形式電荷 | 0 |
| 複雑度 | 559 |
| 物質分類 | 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（分配係数） | 6.14 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 蒸気圧 | 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] |
| 融点 | 50 °C |
| 沸点 | 113°C 10mm |
| 密度 | 1.633±0.06 g/cm3(Predicted) |
| 引火点 | None |
| 貯蔵条件 | 2-8°C |
| 溶解度 | クロロホルム、メタノールに可溶。 |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 14.28±0.10(Predicted) |
| 色 | 黄褐色のワックス状 |
| BRN | 2227487 |
| ヘンリー定数 | 2.0×10-4 mol/(m3Pa) at 25℃, Abusallout et al. (2022) |
| 主な用途 | PFAS検査 |
| 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 データベース | 678-39-7(CAS DataBase Reference) |
| EPAの化学物質情報 | 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- (678-39-7) |
化学的特性
White to light yellow solid
安全性と法規制
| GHS 分類 | 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) |
|---|---|
| 規制情報 | 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. |
| その他の安全情報 | IMAP assessments - Indirect precursors to perfluorooctanoic acid (PFOA): Environment tier II assessment |
| 有害性の概要 | 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) |
| 有害作用 | 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. |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 |
用途
一般的な説明
1H,1H,2H,2H-Perfluoro-1-decanol (8:2 FTOH) is an 8:2 fluorotelomer alcohol. The quantitative analysis of 8:2 FTOH in soil can be done using GC/MS with instrument detection limit (IDL) of 10fg/L. Studies indicate that hydroxyl radical causes indirect photodegradation of 8:2 FTOH in aqueous media.