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Trans-4-Aminocyclohexanol
CAS: 27489-62-9 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27489-62-9
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
Trans-4-Aminocyclohexanol
trans-1-Amino-4-hydroxycyclohexane
4-trans-Aminocyclohexanol
trans-1,4-Cyclohexanolamine
trans-4-Amino-1-cyclohexanol
trans-1-Amino-4-cyclohexanol
trans-4-Hydroxycyclohexylamine
4-trans-Hydroxycyclohexylamine
trans-4-Aminocyclohexanol
Cyclohexanol, 4-amino-, trans-
Identifiers:
SMILES:
N[C@H]1CC[C@H](O)CC1
InChI:
InChI=1/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.24859999999999977 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| cas-canonical-smile | OC1CCC(N)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6- None | Legacy Database |
| cas-inchi-key | InChIKey=IMLXLGZJLAOKJN-IZLXSQMJNA-N None | Legacy Database |
| cas-name | trans-4-Aminocyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.450199999999995 | RDKit |
