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Tris(2-Ethylhexyl) Phosphate
CAS: 78-42-2 | C24H51O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-42-2
Molecular Formula:
C24H51O4P
Molecular Mass:
434.64 g/mol
Names and Synonyms:
Tris(2-Ethylhexyl) Phosphate
Phosphoric acid, tris(2-ethylhexyl) ester
TOF
Tris(2-ethylhexyl) phosphate
Flexol TOF
Trioctyl phosphate
Tri(2-ethylhexyl) phosphate
Disflamoll TOF
TEHP
TOP
Reomol TOF
NSC 407921
Durad TOP
Identifiers:
SMILES:
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChI:
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
Key Properties
Boiling Point
215 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
-74 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.64 g/mol | CAS Common Chemistry |
| 434.6420000000004 g/mol | RDKit | |
| 434.35249674199997 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.924 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 215 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTVWRXDRKAHEAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -74 °C | CAS Common Chemistry |
| Name | Tris(2-ethylhexyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 8.793500000000003 | RDKit |
| Molar Refractivity | 125.38050000000011 | RDKit |
