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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 Weight:
114.19200000000001 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 0.21499999999999997 | RDKit |
molecular_mass | 114.19 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Trans-1,2-Diaminocyclohexane None | Legacy Database |
cas-boiling-point | 79-81 °C 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-/s2 None | Legacy Database |
cas-inchi-key | InChIKey=SSJXIUAHEKJCMH-IOMOGOHMNA-N None | Legacy Database |
cas-melting-point | 233-235 °C None | Legacy Database |
cas-name | trans-1,2-Diaminocyclohexane None | Legacy Database |
wikipedia-name | trans-1,2-Diaminocyclohexane None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 34.41879999999999 | RDKit |