Grundinformationen
- Standard-SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1- InChIKey
JYCQQPHGFMYQCF-UHFFFAOYSA-N- Summenformel
- C16H26O2
- Durchschnittliche Molmasse
- 250,38 g/mol
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Triton X 100
- IUPAC
- 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
- Englischer Name
- OCTOXYNOL-3
- Summenformel
- C16H26O2
- Molmasse
- 250.38
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 232
Experimentelle und physikochemische Eigenschaften
Chemical ClassesWaste-water effluent contaminant
Cosmetics
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
Physikochemische Eigenschaften
- Siedepunkt
- 351.2 · 351.2±25.0 °C(Predicted)
- Dichte
- 0.98 · 0.980-0.990 g/cm3(Temp: 25 °C)
- Flammpunkt
- -17 ℃ · -17℃
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.29 · 14.29±0.10(Predicted)
- Farbe
- Off-White to Pale Yellow Oil
- BRN
- 2114647 · 2114647
- Major Application
- environmental
- Kosmetik-Inhaltsstoffe Funktionen
- SURFACTANT - EMULSIFYINGSURFACTANT - CLEANSING
- 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 chemische Informationen
- 2 · 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol (2315-67-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Regulatory InformationHazard Traits - Endocrine Toxicity
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Toxicity Summary
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
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
Sicherheitsdaten
- 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
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
UsesCIR ingredient: Octoxynol-1
Household ProductsInformation on 1 consumer products that contain Octoxynol-1 in the following categories is provided:
Use ClassificationCosmetics -> Emulsifying; Surfactant
Anwendungen
VerwendenOCTOXYNOL-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.
Zugehörige Reaktionen
2
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