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(1R,2R)-2-Aminocyclohexanol
CAS: 931-16-8 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-16-8
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
(1R,2R)-2-Aminocyclohexanol
Cyclohexanol, 2-amino-, (1R,2R)-
Cyclohexanol, 2-amino-, (1R-trans)-
(1R,2R)-2-Aminocyclohexanol
(1R,2R)-2-Amino-1-cyclohexanol
(1R,2R)-trans-2-Aminocyclohexanol
[(1R,2R)-2-Hydroxycyclohexyl]amine
(1R,2R)-2-Aminocyclohexan-1-ol
Identifiers:
SMILES:
N[C@@H]1CCCC[C@H]1O
InChI:
InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1
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 | OC1CCCCC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=PQMCFTMVQORYJC-PHDIDXHHSA-N None | Legacy Database |
| cas-name | (1R,2R)-2-Aminocyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.45019999999999 | RDKit |
