Back to Search
Trans-1,2-Diaminocyclohexane
CAS: 1121-22-8 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-22-8
Molecular Formula:
C6H14N2
Molecular Mass:
114.19 g/mol
Names and Synonyms:
Trans-1,2-Diaminocyclohexane
1,2-Cyclohexanediamine, (1R,2R)-rel-
1,2-Cyclohexanediamine, trans-
rel-(1R,2R)-1,2-Cyclohexanediamine
trans-1,2-Cyclohexanediamine
trans-1,2-Diaminocyclohexane
(±)-trans-1,2-Diaminocyclohexane
trans-dl-1,2-Diaminocyclohexane
(±)-trans-1,2-Cyclohexanediamine
(1R,2R)-rel-1,2-Cyclohexanediamine
1,2-trans-Diaminocyclohexane
trans-N,N′-1,2-Cyclohexanediamine
rel-(1R,2R)-Cyclohexane-1,2-diamine
S,S-Cyclohexanediamine
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-/s2
Key Properties
Boiling Point
79-81 °C
CAS Common Chemistry
Melting Point
233-235 °C
CAS Common Chemistry
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 | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.11569844799999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trans-1,2-Diaminocyclohexane | CAS Common Chemistry |
| Boiling Point | 79-81 °C | CAS Common Chemistry |
| Canonical SMILES | NC1CCCCC1N | CAS Common Chemistry |
| InChI | InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SSJXIUAHEKJCMH-IOMOGOHMNA-N | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | trans-1,2-Diaminocyclohexane | 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 | 52.04 Ų | RDKit |
| LogP | 0.21499999999999997 | RDKit |
| Molar Refractivity | 34.41879999999999 | RDKit |
