1,1,2,2-Tetrahydroperfluoro-1-decanol (HCID 69619)

概要

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.

名称と識別子

優先名称: 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
現地名: 1H,1H,2H,2H-ヘプタデカフルオロ-1-デカノール
英語名: 1H,1H,2H,2H-Perfluoro-1-decanol
分子式: C10H5F17O
分子量: 464.12

名称と別名

1,1,2,2-Tetrahydroperfluoro-1-decanolRefChem:1113310678-39-71H,1H,2H,2H-Perfluoro-1-decanol3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-1-ol2-(Perfluoro-n-octyl)ethanol1H,1H,2H,2H-Perfluorodecan-1-ol8:2 fluorotelomer alcohol1H,1H,2H,2H-Heptadecafluoro-1-decanol1H,1H,2H,2H-Perfluorodecanol2-(perfluorooctyl)ethanol2-perfluorooctylethanol

名称をさらに表示

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2-（ペルフルオロオクチル）エタノール1H,1H,2H,2H-パーフルオロデカノール1H,1H,2H,2H-パーフルオロ-1-デカノール1,1,2,2-テトラヒドロパーフルオロデカノール1H,1H,2H,2H-パーフルオロデカン-1-オール1H,1H,2H,2H-パーフルオロデカン-1-オール, min. 97%2-ペルフルオロオクチルエタノール(8:2)1,1,2,2-Tetrahydroperfluoro-1-Decanol/2-(Perfluorooctyl)Ethanol/1H,1H,2H,2H-Perfluorodecan-1-OlTEOH-8DAIKIN A-1820JACS-678-39-7uoro-1-decanoLperfluorooctyl ethanol

MFCD000395448:2 FTOH1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-Fluorotelomer alcohol 8:21,1,2,2-tetrahydroperfluorodecanol3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanolDTXSID7029904UM7L66OFE1

データベース識別子

CAS: 678-39-7
PubChem CID: 69619
DTXSID: DTXSID7029904
ChEMBL: CHEMBL3183784
ChEBI: CHEBI:63919
UNII: UM7L66OFE1
EC Number: 211-648-0
Nikkaji: J205.980K

物性

構造計算による物性

XLogP: 5.7
極性表面積: 20.2 Å²
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

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Alcohols

PFAS · 6 件

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

LogP6.14

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure · 2 件

0.02 [mmHg]

0.48 ± 0.01 [log Psd at 298.15 K (Pa)]

Physical DescriptionWaxy solid; [ECHA - Proposal for Harmonised Classification and Labelling] White crystalline powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 50 °C · 50 °C
沸点: 113 °C · 113°C 10mm
比重(密度): 1.633 · 1.633±0.06 g/cm3(Predicted)
闪点: None
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、メタノールに可溶。
外見: 個体
酸解離定数(Pka): 14.28 · 14.28±0.10(Predicted)
色: 黄褐色のワックス状
BRN: 2227487 · 2227487
Henry's Law Constant: 2 · 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 · 678-39-7(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro- (678-39-7)

化学的性質

化学的特性White to light yellow solid

安全と法規制

GHS分類

GHS Classification · 6 件

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)

危険有害性情報

Regulatory Information · 5 件

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.

Other Safety InformationIMAP assessments - Indirect precursors to perfluorooctanoic acid (PFOA): Environment tier II assessment

Hazards Summary · 1 件

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 · 2 件

Not Classified

Specific target organ toxicity - Repeated exposure - Category 2 (liver)

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29055900
化審法: (2)-2402
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

Uses · 4 件

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 · 4 件

PFAS -> F-telomer alcohols (FTOH)

PFAS (n:2 fluorotelomer alcohols, n=4)

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

PFAS

General Manufacturing Information1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-: ACTIVE

応用分野 · 1 件

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.