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Cis-1,2-Cyclohexanediamine
CAS: 1436-59-5 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1436-59-5
Molecular Formula:
C6H14N2
Molecular Weight:
114.19200000000001 g/mol
Names and Synonyms:
Cis-1,2-Cyclohexanediamine
meso-1,2-Diaminocyclohexane
(R)(S)-1,2-Diaminocyclohexane
cis-1,2-Cyclohexanediamine
meso-1,2-Cyclohexanediamine
cis-1,2-Diaminocyclohexane
rel-(1R,2S)-1,2-Cyclohexanediamine
1,2-Cyclohexanediamine, cis-
1,2-Cyclohexanediamine, (1R,2S)-rel-
(1R,2S)-1,2-Diaminocyclohexane
cis-(1S,2R)-1,2-Diaminocyclohexane
(±)-cis-Cyclohexane-1,2-diamine
Identifiers:
SMILES:
N[C@@H]1CCCC[C@@H]1N
InChI:
InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.19 g/mol | Legacy Database |
| cas-boiling-point | 92-93 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | NC1CCCCC1N None | Legacy Database |
| cas-inchi | InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+ None | Legacy Database |
| cas-inchi-key | InChIKey=SSJXIUAHEKJCMH-OLQVQODUNA-N None | Legacy Database |
| cas-name | cis-1,2-Cyclohexanediamine None | Legacy Database |
| LogP | 0.21499999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.19200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.11569844799999 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 | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.41879999999999 | RDKit |
