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Trans-4-Aminocyclohexanol Hydrochloride
CAS: 50910-54-8 | C6H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50910-54-8
Molecular Formula:
C6H14ClNO
Molecular Mass:
151.64 g/mol
Names and Synonyms:
Trans-4-Aminocyclohexanol Hydrochloride
Cyclohexanol, 4-amino-, hydrochloride (1:1), trans-
Cyclohexanol, 4-amino-, hydrochloride, trans-
trans-4-Aminocyclohexanol hydrochloride
trans-4-Hydroxycyclohexylamine hydrochloride
trans-4-Amino-1-cyclohexanol hydrochloride
trans-4-Aminocyclohexanol monohydrochloride
trans-1-Amino-4-hydroxycyclohexane hydrochloride
Identifiers:
SMILES:
Cl.N[C@H]1CC[C@H](O)CC1
InChI:
InChI=1/C6H13NO.ClH/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4,7H2;1H/t5-,6-;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.64 g/mol | CAS Common Chemistry |
| 151.63699999999997 g/mol | RDKit | |
| 151.076391748 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C6H13NO.ClH/c7-5-1-3-6(8)4-2-5;/h5-6,8H,1-4,7H2;1H/t5-,6-; | CAS Common Chemistry |
| InChI Key | InChIKey=RKTQEVMZBCBOSB-KYOXOEKENA-N | CAS Common Chemistry |
| Name | trans-4-Aminocyclohexanol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.6704 | RDKit |
| Molar Refractivity | 39.69820000000001 | RDKit |
