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Molecule
Trioctylmethylammonium Chloride
CAS: 5137-55-3 · C25H54ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5137-55-3
- Molecular Formula
- C25H54ClN
- Molecular Mass
- 404.17 g/mol
Identifiers
CAS Registry Number
5137-55-3
SMILES
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChI Key
XKBGEWXEAPTVCK-UHFFFAOYSA-M
InChI
InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Trioctylmethylammonium Chloride Common Name
- 1-Octanaminium, N-methyl-N,N-dioctyl-, chloride (1:1) Synonym
- Methyltrioctylammonium chloride Synonym
- Ammonium, methyltrioctyl-, chloride Synonym
- 1-Octanaminium, N-methyl-N,N-dioctyl-, chloride Synonym
- Tricaprylmethylammonium chloride Synonym
- Trioctylmonomethylammonium chloride Synonym
- Trioctylmethylammonium chloride Synonym
- Capriquat Synonym
- Tri-n-octylmethylammonium chloride Synonym
- TOMAC Synonym
- Methyltricaprylammonium chloride Synonym
- TOMAC 75 Synonym
- Aliquat 128 Synonym
- N-Methyl-N,N,N-trioctylammonium chloride Synonym
- Methyltri-n-octylammonium chloride Synonym
- A 336 Synonym
- A 336 (catalyst) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.17 g/mol | CAS Common Chemistry |
| 404.16700000000026 g/mol | RDKit | |
| 404.167 g/mol | RDKit | |
| 404.164 g/mol | chempirical lib | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.884 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XKBGEWXEAPTVCK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Trioctylmethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 5.518500000000006 | RDKit |
| 5.5185 | RDKit | |
| Molar Refractivity | 120.91340000000012 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 403.394478408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 404.17 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
