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Molecule
1,4-Cyclohexanedimethanamine
CAS: 2549-93-1 · C8H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2549-93-1
- Molecular Formula
- C8H18N2
- Molecular Mass
- 142.25 g/mol
Identifiers
CAS Registry Number
2549-93-1
SMILES
NCC1CCC(CN)CC1
InChI Key
OXIKYYJDTWKERT-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2
Names and Synonyms
- 1,4-Cyclohexanedimethanamine Synonym
- 1,4-Cyclohexanedimethanamine Synonym
- 1,4-Cyclohexanebis(methylamine) Synonym
- 1,4-Bis(aminomethyl)cyclohexane Synonym
- 1,4-Di(aminomethyl)cyclohexane Synonym
- Hexahydro-p-xylylenediamine Synonym
- 1,4-Cyclohexanedimethylamine Synonym
- 1,4-Cyclohexylenebis(methylamine) Synonym
- p-Bis(aminomethyl)cyclohexane Synonym
- [[4-(Aminomethyl)cyclohexyl]methyl]amine Synonym
- XTA 808 Synonym
- XTA 801 Synonym
- [4-(Aminomethyl)cyclohexyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.25 g/mol | CAS Common Chemistry |
| 142.24599999999998 g/mol | RDKit | |
| 142.246 g/mol | RDKit | |
| Boiling Point | 113-115 °C | CAS Common Chemistry |
| Canonical SMILES | NCC1CCC(CN)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXIKYYJDTWKERT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | 1,4-Cyclohexanedimethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.7102 | RDKit |
| Molar Refractivity | 43.55680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.146998576 g/mol | RDKit |
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 |
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200 ppm
180
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140
120
100
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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 = 142.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2.
