オクトキシノール－３

Triton X 100

HCID 5590CAS 2315-67-5

基本情報

標準SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
分子式: C16H26O2
平均分子量: 250.38 g/mol

概要

Triton X-100 is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant.

名称と識別子

優先名称: Triton X 100
IUPAC: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
現地名: オクトキシノール－３
英語名: OCTOXYNOL-3
分子式: C16H26O2
分子量: 250.38

名称と別名

Triton X 100DTXSID8034085RefChem:1100551DTXCID9013252842315-67-54-tert-Octylphenol MonoethoxylateOctoxynol-1OctoxinolTriton XEthanol, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanolOctoxynol 1

名称をさらに表示

オクトキシノール－３オクトキシノール－５4-TERT-オクチルフェノールモノエトキシラート溶液2-[4-(tert-オクチル)フェノキシ]エタノール2-[4-(2,4,4-トリメチルペンタン-2-イル)フェノキシ]エタン-1-オール2-(4-tert-オクチルフェノキシ)エタノールオクトキシノール1トリトンX-152-[4-(1,1,3,3-テトラメチルブチル)フェノキシ]エタノールNSC 5259OCTOXYNOL-5OCTOXYNOL-34-tert-Octylphenol EO2-(4-tert-Octylphenoxy)ethanol4-tert-Octylphenyl (2-Hydroxyethyl)ether4-tert-Octylphenol monoethoxylate in methanol2-[p-(1,1,3,3-TetraMethylbutyl)phenoxy]ethanol

2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanolIgepal CA-2102-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol20CAX7IO752-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolNSC-52592-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethanol2-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]ethanol

データベース識別子

CAS: 2315-67-5、63869-93-2、9002-93-1
PubChem CID: 5590
DTXSID: DTXSID1058680
ChEMBL: CHEMBL39763
ChEBI: CHEBI:9750
UNII: 20CAX7IO75
EC Number: 264-520-1、621-345-9
Nikkaji: J1.219.380G

物性

構造計算による物性

XLogP: 4.6
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 6
重原子数: 18
形式電荷: 0
複雑度: 232

実験および物理化学的性質

Chemical ClassesWaste-water effluent contaminant

Cosmetics · 2 件

Cosmetic ingredients (Octoxynol-1) -> CIR (Cosmetic Ingredient Review)

Emulsifying; Surfactant

SurfactantsSurfactant

Food AdditivesUse unspecified -> FDA Substance added to food

Endocrine DisruptorsPotential endocrine disrupting compound

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

物理化学的性質

沸点: 351.2 · 351.2±25.0 °C(Predicted)
比重(密度): 0.98 · 0.980-0.990 g/cm3(Temp: 25 °C)
闪点: -17 ℃ · -17℃
貯蔵温度: -20 °C · -20°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 14.29 · 14.29±0.10(Predicted)
色: オフホワイト～淡黄色オイル～低融点
BRN: 2114647 · 2114647
主な用途: 環境
化粧品成分の機能: 界面活性剤 - 乳化剤界面活性剤 - 洗浄
InChI: 1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
LogP: 4.992 · 4.992 (est)
EPAの化学物質情報: 2 · 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol (2315-67-5)

化学的性質

化学的特性Pale Yellow Oil

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationHazard Traits - Endocrine Toxicity

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Toxicity Summary · 2 件

The Panel also concluded that Octoxynols -1, ... is safe as used in rinse-off cosmetic products and safe at concentrations of 5% in leave-on cosmetic products.

Safe for use in cosmetics, with qualifications

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5 件

4-tert-Octylphenol monoethoxylate

Waste-water effluent contaminant

600

Applies to alkylphenol ethoxylates and their metabolites; this compound is an alkylphenol ethoxylate

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

安全データ

wgk: 1
ridadr: UN1090 - class 3 - PG 2 - Acetone, solution
risk_code: 11-36-52/53-66-67
hazard_code: F,Xi
safety_code: 16-26-61-9
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesCIR ingredient: Octoxynol-1

Household ProductsInformation on 1 consumer products that contain Octoxynol-1 in the following categories is provided:

Use ClassificationCosmetics -> Emulsifying; Surfactant

応用分野 · 1 件

使用OCTOXYNOL-3 is a common enironmental pollutant showing weak estrogenic effects. It has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex , altered sex ratios, and reduced gonad size has been observed.

補足説明

定義本品は、オクチルフェノールに酸化エチレンを付加重合したものであり、次の化学式で表される。