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Molecule
Hexylammonium Chloride
CAS: 142-81-4 · C6H16ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-81-4
- Molecular Formula
- C6H16ClN
- Molecular Mass
- 137.65 g/mol
Identifiers
CAS Registry Number
142-81-4
SMILES
CCCCCCN.Cl
InChI Key
XKDUZXVNQOZCFC-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N.ClH/c1-2-3-4-5-6-7;/h2-7H2,1H3;1H
Names and Synonyms
- Hexylammonium Chloride Common Name
- 1-Hexanamine, hydrochloride (1:1) Synonym
- Hexylamine, hydrochloride Synonym
- 1-Hexanamine, hydrochloride Synonym
- Hexylammonium chloride Synonym
- n-Hexylammonium chloride Synonym
- n-Hexylamine hydrochloride Synonym
- 1-Hexylamine hydrochloride Synonym
- 1-Aminohexane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.65 g/mol | CAS Common Chemistry |
| 137.65400000000002 g/mol | RDKit | |
| 137.654 g/mol | RDKit | |
| 137.651 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N.ClH/c1-2-3-4-5-6-7;/h2-7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XKDUZXVNQOZCFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | Hexylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9472 | RDKit |
| Molar Refractivity | 40.4444 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.097127192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 137.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16ClN.
