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3-Aminocyclohexanol
CAS: 6850-39-1 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6850-39-1
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
3-Aminocyclohexanol
3-Aminocyclohexan-1-ol
1-Amino-3-hydroxycyclohexane
(3-Hydroxycyclohexyl)amine
3-Aminocyclohexanol
Cyclohexanol, 3-amino-
Identifiers:
SMILES:
NC1CCCC(O)C1
InChI:
InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
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-boiling-point | 115 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | OC1CCCC(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NIQIPYGXPZUDDP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Aminocyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.45019999999999 | RDKit |
