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Molecule
Tricyclohexylphosphine Oxide
CAS: 13689-19-5 · C18H33OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13689-19-5
- Molecular Formula
- C18H33OP
- Molecular Mass
- 296.43 g/mol
Identifiers
CAS Registry Number
13689-19-5
SMILES
O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChI Key
LEFPWWWXFFNJAA-UHFFFAOYSA-N
InChI
InChI=1S/C18H33OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2
Names and Synonyms
- Tricyclohexylphosphine Oxide Common Name
- Phosphine oxide, tricyclohexyl- Synonym
- Tricyclohexylphosphine oxide Synonym
- NSC 222417 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.43 g/mol | CAS Common Chemistry |
| 296.43500000000006 g/mol | RDKit | |
| 296.435 g/mol | RDKit | |
| Canonical SMILES | O=P(C1CCCCC1)(C2CCCCC2)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H33OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LEFPWWWXFFNJAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-157 °C | CAS Common Chemistry |
| Name | Tricyclohexylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.347600000000006 | RDKit |
| 6.3476 | RDKit | |
| 6.66 | chempirical lib | |
| Molar Refractivity | 88.22550000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 296.226902306 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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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 = 296.43 g/mol. Edit any field — others recompute live.
