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Trans-1,4-Diaminocyclohexane
CAS: 2615-25-0 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2615-25-0
Molecular Formula:
C6H14N2
Molecular Weight:
114.19200000000001 g/mol
Names and Synonyms:
Trans-1,4-Diaminocyclohexane
1,4-Cyclohexanediamine, trans-
trans-1,4-Cyclohexanediamine
trans-1,4-Diaminocyclohexane
trans-1,4-Bisaminocyclohexane
1,4-trans-Diaminocyclohexane
Identifiers:
SMILES:
N[C@H]1CC[C@H](N)CC1
InChI:
InChI=1/C6H14N2/c7-5-1-2-6(8)4-3-5/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.21499999999999952 | RDKit |
| molecular_mass | 114.19 g/mol | Legacy Database |
| cas-canonical-smile | NC1CCC(N)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2/t5-,6- None | Legacy Database |
| cas-inchi-key | InChIKey=VKIRRGRTJUUZHS-IZLXSQMJNA-N None | Legacy Database |
| cas-melting-point | 258-260 °C None | Legacy Database |
| cas-name | trans-1,4-Diaminocyclohexane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.418800000000005 | RDKit |
