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Molecule
2-Heptanamine, 6-Methyl-, Hydrochloride (1:1)
CAS: 5984-59-8 · C8H20ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5984-59-8
- Molecular Formula
- C8H20ClN
- Molecular Mass
- 165.71 g/mol
Identifiers
CAS Registry Number
5984-59-8
SMILES
CC(C)CCCC(C)N.Cl
InChI Key
JWQWFYMPBWLERY-UHFFFAOYSA-N
InChI
InChI=1S/C8H19N.ClH/c1-7(2)5-4-6-8(3)9;/h7-8H,4-6,9H2,1-3H3;1H
Names and Synonyms
- 2-Heptanamine, 6-Methyl-, Hydrochloride (1:1) Synonym
- 2-Heptanamine, 6-methyl-, hydrochloride (1:1) Synonym
- Hexylamine, 1,5-dimethyl-, hydrochloride Synonym
- 2-Heptanamine, 6-methyl-, hydrochloride Synonym
- 2-Isooctylamine hydrochloride Synonym
- 2-Amino-6-methylheptane hydrochloride Synonym
- NSC 27116 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.71 g/mol | CAS Common Chemistry |
| 165.708 g/mol | RDKit | |
| 165.705 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N.ClH/c1-7(2)5-4-6-8(3)9;/h7-8H,4-6,9H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JWQWFYMPBWLERY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | 2-Heptanamine, 6-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.5817 | RDKit |
| Molar Refractivity | 49.586400000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 165.12842732 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 = 165.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20ClN.
