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Molecule
Phosphonium, Tetrabutyl-, Iodide (1:1)
CAS: 3115-66-0 · C16H36IP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3115-66-0
- Molecular Formula
- C16H36IP
- Molecular Mass
- 386.34 g/mol
Identifiers
CAS Registry Number
3115-66-0
SMILES
CCCC[P+](CCCC)(CCCC)CCCC.[I-]
InChI Key
CCIYPTIBRAUPLQ-UHFFFAOYSA-M
InChI
InChI=1S/C16H36P.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Tetrabutyl-, Iodide (1:1) Synonym
- Phosphonium, tetrabutyl-, iodide (1:1) Synonym
- Phosphonium, tetrabutyl-, iodide Synonym
- Tetrabutylphosphonium iodide Synonym
- NSC 104836 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.34 g/mol | CAS Common Chemistry |
| 386.3419999999999 g/mol | RDKit | |
| 386.342 g/mol | RDKit | |
| Canonical SMILES | [I-].CCCC[P+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36P.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CCIYPTIBRAUPLQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Phosphonium, tetrabutyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.208400000000001 | RDKit |
| 3.2084 | RDKit | |
| Molar Refractivity | 86.02000000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 386.159935782 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.
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MW = 386.34 g/mol. Edit any field — others recompute live.
