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Tricyclohexylphosphine Oxide
CAS: 13689-19-5 | C18H33OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13689-19-5
Molecular Formula:
C18H33OP
Molecular Mass:
296.43 g/mol
Names and Synonyms:
Tricyclohexylphosphine Oxide
Phosphine oxide, tricyclohexyl-
Tricyclohexylphosphine oxide
NSC 222417
Identifiers:
SMILES:
O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
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
Key Properties
Melting Point
155-157 °C
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 | 296.43 g/mol | CAS Common Chemistry |
| 296.43500000000006 g/mol | RDKit | |
| 296.226902306 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 |
| Molar Refractivity | 88.22550000000007 | RDKit |
