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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 Mass
- 250.38 g/mol
Identifiers
CAS Registry Number
9002-93-1
SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChI Key
JYCQQPHGFMYQCF-UHFFFAOYSA-N
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
Names and Synonyms
- Triton X-100 Synonym
- Poly(oxy-1,2-ethanediyl), α-[4-(1,1,3,3-tetramethylbutyl)phenyl]-ω-hydroxy- Synonym
- Glycols, polyethylene, mono[p-(1,1,3,3-tetramethylbutyl)phenyl] ether Synonym
- Phenol, p-(1,1,3,3-tetramethylbutyl)-, monoether with polyethylene glycol Synonym
- Antarox A 200 Synonym
- (p-t-Octylphenoxy)polyethoxyethanol Synonym
- α-[p-(1,1,3,3-Tetramethylbutyl)phenyl]-ω-hydroxypoly(oxyethylene) Synonym
- Polyethylene glycol p-octylphenol ether Synonym
- Triton X 165 Synonym
- Triton X 305 Synonym
- Polyethylene glycol mono[p-(1,1,3,3-tetramethylbutyl)phenyl] ether Synonym
- Triton X 405 Synonym
- Triton X 100 Synonym
- Triton X 45 Synonym
- OPE 30 Synonym
- Polyethylene glycol mono(p-tert-octylphenyl) ether Synonym
- Polyethylene glycol mono(4-octylphenyl) ether Synonym
- Polyethylene glycol p-tert-octylphenyl ether Synonym
- Triton X 102 Synonym
- Triton X 705 Synonym
- Poly(oxyethylene) p-tert-octylphenyl ether Synonym
- Polyethylene glycol mono(4-tert-octylphenyl) ether Synonym
- Polyethylene glycol p-(1,1,3,3-tetramethylbutyl)phenyl ether Synonym
- Polyethylene glycol p-octylphenyl ether Synonym
- Triton X 35 Synonym
- Polyoxyethylene mono(octylphenyl) ether Synonym
- Polyoxyethylene (13) octylphenyl ether Synonym
- Polyoxyethylene (9) octylphenyl ether Synonym
- Preceptin Synonym
- Hydrol SW Synonym
- Ortho-Gynol Synonym
- p-tert-Octylphenoxy polyethoxyethanol Synonym
- NOP 90 Synonym
- Texofor FP 300 Synonym
- Koromex II Synonym
- Polyethylene oxide-p-tert-octylphenyl ether Synonym
- Polyoxyethylene glycol-p-tert-octylphenyl ether Synonym
- Polyethylene glycol p-tert-octylphenol ether Synonym
- TX 100 Synonym
- TX 305 Synonym
- TX 102 Synonym
- Triton X 101 Synonym
- Iconol OP Synonym
- TX 405 Synonym
- Triton X 15 Synonym
- Triton X 705-70 Synonym
- Triton X 114 Synonym
- Photo-Flow 200 Synonym
- Anapoe X 114 Synonym
- Octoxynol 5 Synonym
- Nonidel P 40 Synonym
- Triton 100 Synonym
- Polyoxyethylene (10) octylphenyl ether Synonym
- X 405 Synonym
- TX 35 Synonym
- Triton X 10 Synonym
- Criton X 100 Synonym
- X 100 Synonym
- X 305 Synonym
- Coulter Dispersant IA Synonym
- Surfac OP 30 Synonym
- Surfac OP 5 Synonym
- Polyethylene glycol octylphenol ether Synonym
- Intra-Cell Synonym
- Anapoe X 100 Synonym
- Triton X 105 Synonym
- Lutensol OP 10 Synonym
- Surfonic OP 120 Synonym
- TOP 10 Synonym
- OPE 4 Synonym
- p-tert-Octylphenoxypolyoxyethanol Synonym
- Triton X 209 Synonym
- TX 165 Synonym
- FP 300 Synonym
- Dow 405 Synonym
- Octoxinol 9 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.38 g/mol | CAS Common Chemistry |
| 250.38199999999998 g/mol | RDKit | |
| 250.382 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.065 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triton_X-100 | CAS Common Chemistry |
| Boiling Point | 6 °C | CAS Common Chemistry |
| Canonical SMILES | OCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JYCQQPHGFMYQCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C (decomp) | CAS Common Chemistry |
| Name | Polyethylene glycol mono(4-tert-octylphenyl) ether | CAS Common Chemistry |
| Triton X-100 | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.7715000000000023 | RDKit |
| 3.7715 | RDKit | |
| Molar Refractivity | 76.12080000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 250.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C16H26O2.
