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Molecule
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
Identifiers
CAS Registry Number
1121-22-8
SMILES
N[C@H]1CCCC[C@@H]1N
InChI Key
SSJXIUAHEKJCMH-IOMOGOHMNA-N
InChI
InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/s2
Names and Synonyms
- Trans-1,2-Diaminocyclohexane Synonym
- 1,2-Cyclohexanediamine, (1R,2R)-rel- Synonym
- 1,2-Cyclohexanediamine, trans- Synonym
- rel-(1R,2R)-1,2-Cyclohexanediamine Synonym
- trans-1,2-Cyclohexanediamine Synonym
- trans-1,2-Diaminocyclohexane Synonym
- (±)-trans-1,2-Diaminocyclohexane Synonym
- trans-dl-1,2-Diaminocyclohexane Synonym
- (±)-trans-1,2-Cyclohexanediamine Synonym
- (1R,2R)-rel-1,2-Cyclohexanediamine Synonym
- 1,2-trans-Diaminocyclohexane Synonym
- trans-N,N′-1,2-Cyclohexanediamine Synonym
- rel-(1R,2R)-Cyclohexane-1,2-diamine Synonym
- S,S-Cyclohexanediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.192 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 |
| 0.215 | RDKit | |
| Molar Refractivity | 34.41879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.11569844799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 114.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2.
