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Triton X-100
CAS: 9002-93-1 | C16H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
9002-93-1
Molecular Formula:
C16H26O2
Molecular Weight:
250.38199999999998 g/mol
Names and Synonyms:
Triton X-100
Poly(oxy-1,2-ethanediyl), α-[4-(1,1,3,3-tetramethylbutyl)phenyl]-ω-hydroxy-
Glycols, polyethylene, mono[p-(1,1,3,3-tetramethylbutyl)phenyl] ether
Phenol, p-(1,1,3,3-tetramethylbutyl)-, monoether with polyethylene glycol
Antarox A 200
(p-t-Octylphenoxy)polyethoxyethanol
α-[p-(1,1,3,3-Tetramethylbutyl)phenyl]-ω-hydroxypoly(oxyethylene)
Polyethylene glycol p-octylphenol ether
Triton X 165
Triton X 305
Polyethylene glycol mono[p-(1,1,3,3-tetramethylbutyl)phenyl] ether
Triton X 405
Triton X 100
Triton X 45
OPE 30
Polyethylene glycol mono(p-tert-octylphenyl) ether
Polyethylene glycol mono(4-octylphenyl) ether
Polyethylene glycol p-tert-octylphenyl ether
Triton X 102
Triton X 705
Poly(oxyethylene) p-tert-octylphenyl ether
Polyethylene glycol mono(4-tert-octylphenyl) ether
Polyethylene glycol p-(1,1,3,3-tetramethylbutyl)phenyl ether
Polyethylene glycol p-octylphenyl ether
Triton X 35
Polyoxyethylene mono(octylphenyl) ether
Polyoxyethylene (13) octylphenyl ether
Polyoxyethylene (9) octylphenyl ether
Preceptin
Hydrol SW
Ortho-Gynol
p-tert-Octylphenoxy polyethoxyethanol
NOP 90
Texofor FP 300
Koromex II
Polyethylene oxide-p-tert-octylphenyl ether
Polyoxyethylene glycol-p-tert-octylphenyl ether
Polyethylene glycol p-tert-octylphenol ether
TX 100
TX 305
TX 102
Triton X 101
Iconol OP
TX 405
Triton X 15
Triton X 705-70
Triton X 114
Photo-Flow 200
Anapoe X 114
Octoxynol 5
Nonidel P 40
Triton 100
Polyoxyethylene (10) octylphenyl ether
X 405
TX 35
Triton X 10
Criton X 100
X 100
X 305
Coulter Dispersant IA
Surfac OP 30
Surfac OP 5
Polyethylene glycol octylphenol ether
Intra-Cell
Anapoe X 100
Triton X 105
Lutensol OP 10
Surfonic OP 120
TOP 10
OPE 4
p-tert-Octylphenoxypolyoxyethanol
Triton X 209
TX 165
FP 300
Dow 405
Octoxinol 9
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChI:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 250.38 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Triton_X-100 None | Legacy Database |
| cas-boiling-point | 6 °C None | Legacy Database |
| cas-canonical-smile | OCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C None | Legacy Database |
| cas-density | 1.065 g/cm3 None | Legacy Database |
| cas-inchi | 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 None | Legacy Database |
| cas-inchi-key | InChIKey=JYCQQPHGFMYQCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >350 °C (decomp) None | Legacy Database |
| cas-name | Polyethylene glycol mono(4-tert-octylphenyl) ether None | Legacy Database |
| wikipedia-name | Triton X-100 None | Legacy Database |
| LogP | 3.7715000000000023 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 250.38199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 250.193280072 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 76.12080000000006 | RDKit |
