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Molecule
1,6-Hexanediamine, Hydrochloride (1:2)
CAS: 6055-52-3 · C6H18Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6055-52-3
- Molecular Formula
- C6H18Cl2N2
- Molecular Mass
- 189.13 g/mol
Identifiers
CAS Registry Number
6055-52-3
SMILES
Cl.Cl.NCCCCCCN
InChI Key
XMVQMBLTFKAIOX-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2.2ClH/c7-5-3-1-2-4-6-8;;/h1-8H2;2*1H
Names and Synonyms
- 1,6-Hexanediamine, Hydrochloride (1:2) Synonym
- 1,6-Hexanediamine, hydrochloride (1:2) Synonym
- 1,6-Hexanediamine, dihydrochloride Synonym
- Hexamethylenediamine dihydrochloride Synonym
- Hexanediamine dihydrochloride Synonym
- 1,6-Diaminohexane dihydrochloride Synonym
- 1,6-Hexamethylenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.13 g/mol | CAS Common Chemistry |
| 189.12999999999997 g/mol | RDKit | |
| 189.124 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N2.2ClH/c7-5-3-1-2-4-6-8;;/h1-8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=XMVQMBLTFKAIOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | 1,6-Hexanediamine, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.3077999999999999 | RDKit |
| 1.3078 | RDKit | |
| Molar Refractivity | 51.07280000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.08470393599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 189.13 g/mol. Edit any field — others recompute live.
