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Molecule
1,3-Cyclohexanediamine
CAS: 3385-21-5 · C6H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3385-21-5
- Molecular Formula
- C6H14N2
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
3385-21-5
SMILES
NC1CCCC(N)C1
InChI Key
GEQHKFFSPGPGLN-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2
Names and Synonyms
- 1,3-Cyclohexanediamine Synonym
- 1,3-Cyclohexanediamine Synonym
- 1,3-Diaminocyclohexane 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 | NC1CCCC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEQHKFFSPGPGLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Cyclohexanediamine | 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 | 34.4188 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 | 97 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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.
