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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 Mass:
115.18 g/mol
Names and Synonyms:
Trans-4-Aminocyclohexanol
Cyclohexanol, 4-amino-, trans-
trans-4-Aminocyclohexanol
4-trans-Hydroxycyclohexylamine
trans-4-Hydroxycyclohexylamine
trans-1-Amino-4-cyclohexanol
trans-4-Amino-1-cyclohexanol
trans-1,4-Cyclohexanolamine
4-trans-Aminocyclohexanol
trans-1-Amino-4-hydroxycyclohexane
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17599999999999 g/mol | RDKit | |
| 115.099714036 g/mol | RDKit | |
| Canonical SMILES | OC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6- | CAS Common Chemistry |
| InChI Key | InChIKey=IMLXLGZJLAOKJN-IZLXSQMJNA-N | CAS Common Chemistry |
| Name | trans-4-Aminocyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.24859999999999977 | RDKit |
| Molar Refractivity | 32.450199999999995 | RDKit |
