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Molecule
Tris(2-Ethylhexyl) Phosphate
CAS: 78-42-2 · C24H51O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-42-2
- Molecular Formula
- C24H51O4P
- Molecular Mass
- 434.64 g/mol
Identifiers
CAS Registry Number
78-42-2
SMILES
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChI Key
GTVWRXDRKAHEAD-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(2-Ethylhexyl) Phosphate Common Name
- Phosphoric acid, tris(2-ethylhexyl) ester Synonym
- TOF Synonym
- Tris(2-ethylhexyl) phosphate Synonym
- Flexol TOF Synonym
- Trioctyl phosphate Synonym
- Tri(2-ethylhexyl) phosphate Synonym
- Disflamoll TOF Synonym
- TEHP Synonym
- TOP Synonym
- Reomol TOF Synonym
- NSC 407921 Synonym
- Durad TOP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.64 g/mol | CAS Common Chemistry |
| 434.6420000000004 g/mol | RDKit | |
| 434.642 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.924 g/cm3 @ 26 °C | 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 |
| 44.76 Ų | RDKit | |
| LogP | 8.793500000000003 | RDKit |
| 8.7935 | RDKit | |
| 8.87 | chempirical lib | |
| Molar Refractivity | 125.38050000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 434.35249674199997 g/mol | RDKit |
| Boiling Point | 215 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 434.64 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
