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Molecule
1,4-Diaminocyclohexane
CAS: 3114-70-3 · C6H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3114-70-3
- Molecular Formula
- C6H14N2
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
3114-70-3
SMILES
NC1CCC(N)CC1
InChI Key
VKIRRGRTJUUZHS-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
Names and Synonyms
- 1,4-Diaminocyclohexane Synonym
- 1,4-Cyclohexanediamine Synonym
- Hexahydro-1,4-phenylenediamine Synonym
- 1,4-Diaminocyclohexane Synonym
- 1,4-Cyclohexylenediamine Synonym
- 4-Aminocyclohexylamine 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 | |
| Canonical SMILES | NC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKIRRGRTJUUZHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-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 | 0.21499999999999952 | RDKit |
| 0.215 | RDKit | |
| Molar Refractivity | 34.418800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.11569844799999 g/mol | RDKit |
| Boiling Point | 90 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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.
