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1,4-Cyclohexanedimethanamine
CAS: 2549-93-1 | C8H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2549-93-1
Molecular Formula:
C8H18N2
Molecular Weight:
142.24599999999998 g/mol
Names and Synonyms:
1,4-Cyclohexanedimethanamine
1,4-Cyclohexanedimethanamine
1,4-Cyclohexanebis(methylamine)
1,4-Bis(aminomethyl)cyclohexane
1,4-Di(aminomethyl)cyclohexane
Hexahydro-p-xylylenediamine
1,4-Cyclohexanedimethylamine
1,4-Cyclohexylenebis(methylamine)
p-Bis(aminomethyl)cyclohexane
[[4-(Aminomethyl)cyclohexyl]methyl]amine
XTA 808
XTA 801
[4-(Aminomethyl)cyclohexyl]methanamine
Identifiers:
SMILES:
NCC1CCC(CN)CC1
InChI:
InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.25 g/mol | Legacy Database |
| cas-boiling-point | 113-115 °C None | Legacy Database |
| cas-canonical-smile | NCC1CCC(CN)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OXIKYYJDTWKERT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -9 °C None | Legacy Database |
| cas-name | 1,4-Cyclohexanedimethanamine None | Legacy Database |
| LogP | 0.7102 | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.55680000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.24599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.146998576 g/mol | RDKit |
