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Molecule
Tetrapropylammonium Chloride
CAS: 5810-42-4 · C12H28ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5810-42-4
- Molecular Formula
- C12H28ClN
- Molecular Mass
- 221.82 g/mol
Identifiers
CAS Registry Number
5810-42-4
SMILES
CCC[N+](CCC)(CCC)CCC.[Cl-]
InChI Key
FBEVECUEMUUFKM-UHFFFAOYSA-M
InChI
InChI=1S/C12H28N.ClH/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 Chloride Common Name
- 1-Propanaminium, N,N,N-tripropyl-, chloride (1:1) Synonym
- Ammonium, tetrapropyl-, chloride Synonym
- Tetrapropylammonium chloride Synonym
- 1-Propanaminium, N,N,N-tripropyl-, chloride Synonym
- Tetra-n-propylammonium chloride Synonym
- N,N,N-Tripropyl-1-propanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.82 g/mol | CAS Common Chemistry |
| 221.81599999999995 g/mol | RDKit | |
| 221.816 g/mol | RDKit | |
| 221.813 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].CCC[N+](CCC)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H28N.ClH/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=FBEVECUEMUUFKM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 175-194 °C | CAS Common Chemistry |
| Name | Tetrapropylammonium chloride | 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 | 221.19102757599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 221.82 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H28ClN.
