Triton X 100

HCID 5590CAS 2315-67-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey
JYCQQPHGFMYQCF-UHFFFAOYSA-N
Molecular formula
C16H26O2
Average molar mass
250.38 g/mol

Overview

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.

Names & identifiers

Preferred name
Triton X 100
IUPAC
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
English name
OCTOXYNOL-3
Molecular formula
C16H26O2
Molecular weight
250.38

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
29.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
18

Experimental & physicochemical properties

Chemical ClassesWaste-water effluent contaminant
Cosmetics · 2 items

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

Physicochemical properties

Boiling point
351.2 · 351.2±25.0 °C(Predicted)
Density
0.98 · 0.980-0.990 g/cm3(Temp: 25 °C)
Flash point
-17 ℃ · -17℃
storage temp.
-20 °C · -20°C
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory InformationHazard Traits - Endocrine Toxicity
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxicology

Toxicity Summary · 2 items

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 items

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

Safety data

PPE
Eyeshields, Faceshields, Gloves
wgk
1
ridadr
UN1090 - class 3 - PG 2 - Acetone, solution
risk_code
11-36-52/53-66-67
Signal word
Danger
Symbol(GHS)
GHS02,GHS07

Chemistry & industry

Uses & manufacturing

UsesCIR ingredient: Octoxynol-1
Household ProductsInformation on 1 consumer products that contain Octoxynol-1 in the following categories is provided:
Use ClassificationCosmetics -> Emulsifying; Surfactant
Applications · 2 items

UsesA common enironmental pollutant showing weak estrogenic effects. 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.

UsesOCTOXYNOL-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.

Additional notes · 1 item

DefinitionChEBI: 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.

Related reactions

2 records
New reaction record

Linked notes

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