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Molecule
Tetrapropylammonium Iodide
CAS: 631-40-3 · C12H28IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 631-40-3
- Molecular Formula
- C12H28IN
- Molecular Mass
- 313.27 g/mol
Identifiers
CAS Registry Number
631-40-3
SMILES
CCC[N+](CCC)(CCC)CCC.[I-]
InChI Key
GKXDJYKZFZVASJ-UHFFFAOYSA-M
InChI
InChI=1S/C12H28N.HI/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetrapropylammonium Iodide Common Name
- 1-Propanaminium, N,N,N-tripropyl-, iodide (1:1) Synonym
- Tetrapropylammonium iodide Synonym
- Ammonium, tetrapropyl-, iodide Synonym
- 1-Propanaminium, N,N,N-tripropyl-, iodide Synonym
- Tetrapropylammonium iodide (Pr4N+ I-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.27 g/mol | CAS Common Chemistry |
| 313.26699999999994 g/mol | RDKit | |
| 313.267 g/mol | RDKit | |
| Canonical SMILES | [I-].CCC[N+](CCC)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H28N.HI/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKXDJYKZFZVASJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | Tetrapropylammonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.4472000000000014 | RDKit |
| 0.4472 | RDKit | |
| Molar Refractivity | 60.89240000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 313.12664789599995 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 = 313.27 g/mol. Edit any field — others recompute live.
