옥톡시놀-1

Triton X 100

HCID 5590CAS 2315-67-5

기본 정보

표준 SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
분자식: C16H26O2
평균 분자량: 250.38 g/mol

개요

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.

이름 및 식별자

우선 이름: Triton X 100
IUPAC: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
현지명: 옥톡시놀-1
영어명: OCTOXYNOL-3
분자식: C16H26O2
분자량: 250.38

이름 및 동의어

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

이름 더 보기

옥톡시놀-1NSC 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 232

실험 및 물리화학적 성질

Chemical ClassesWaste-water effluent contaminant

Cosmetics · 2건

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

물리화학적 성질

끓는 점: 351.2 · 351.2±25.0 °C(Predicted)
밀도: 0.98 · 0.980-0.990 g/cm3(Temp: 25 °C)
인화점: -17 ℃ · -17℃
저장 조건: -20 °C · -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.29 · 14.29±0.10(Predicted)
색상: 황백색에서 담황색 오일
BRN: 2114647 · 2114647
주요 응용: 환경
화장품 원료 기능: 계면활성제 - 유화제계면활성제 - 세정
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: 2 · 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol (2315-67-5)

화학적 성질

Pale Yellow Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory InformationHazard Traits - Endocrine Toxicity

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

독성 정보

Toxicity Summary · 2건

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 · 5건

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

안전 데이터

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
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

UsesCIR ingredient: Octoxynol-1

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

Use ClassificationCosmetics -> Emulsifying; Surfactant

응용 분야 · 1건

용도OCTOXYNOL-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.

연결된 노트

불러오는 중…