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Molecule
Trioctylphosphine
CAS: 4731-53-7 · C24H51P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4731-53-7
- Molecular Formula
- C24H51P
- Molecular Mass
- 370.65 g/mol
Identifiers
CAS Registry Number
4731-53-7
SMILES
CCCCCCCCP(CCCCCCCC)CCCCCCCC
InChI Key
RMZAYIKUYWXQPB-UHFFFAOYSA-N
InChI
InChI=1S/C24H51P/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
Names and Synonyms
- Trioctylphosphine Synonym
- Phosphine, trioctyl- Synonym
- Trioctylphosphine Synonym
- Tri-n-octylphosphine Synonym
- TOP Synonym
- NSC 102529 Synonym
- Hishicolin P 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.65 g/mol | CAS Common Chemistry |
| 370.64600000000024 g/mol | RDKit | |
| 370.646 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trioctylphosphine | CAS Common Chemistry |
| Boiling Point | 291 °C | CAS Common Chemistry |
| Canonical SMILES | P(CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H51P/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMZAYIKUYWXQPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | Trioctylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.5498 | RDKit |
| 10.03 | chempirical lib | |
| Molar Refractivity | 121.64900000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 370.372838262 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 370.65 g/mol. Edit any field — others recompute live.
