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Molecule
Trihexylphosphine
CAS: 4168-73-4 · C18H39P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4168-73-4
- Molecular Formula
- C18H39P
- Molecular Mass
- 286.48 g/mol
Identifiers
CAS Registry Number
4168-73-4
SMILES
CCCCCCP(CCCCCC)CCCCCC
InChI Key
FPZZZGJWXOHLDJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H39P/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3
Names and Synonyms
- Trihexylphosphine Common Name
- Phosphine, trihexyl- Synonym
- Trihexylphosphine Synonym
- Tri-n-hexylphosphine Synonym
- Cytop 360 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.48 g/mol | CAS Common Chemistry |
| 286.484 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | P(CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39P/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPZZZGJWXOHLDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Trihexylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.209200000000007 | RDKit |
| 7.2092 | RDKit | |
| 7.68 | chempirical lib | |
| Molar Refractivity | 93.94700000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 286.278937878 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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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
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MW = 286.48 g/mol. Edit any field — others recompute live.
