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2-Ethylhexylamine
CAS: 104-75-6 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-75-6
Molecular Formula:
C8H19N
Molecular Weight:
129.24699999999999 g/mol
Names and Synonyms:
2-Ethylhexylamine
2-Ethylhexylamine
2-Ethyl-1-hexanamine
Hexylamine, 2-ethyl-
1-Hexanamine, 2-ethyl-
2-Ethyl-1-aminohexane
2-Ethylhexanamine
2-Ethyl-1-hexylamine
β-Ethylhexylamine
1-Amino-2-ethylhexane
Identifiers:
SMILES:
CCCCC(CC)CN
InChI:
InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3
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 |
|---|---|---|
| cas-name | 2-Ethylhexylamine None | Legacy Database |
| LogP | 2.1615 | RDKit |
| molecular_mass | 129.25 g/mol | Legacy Database |
| cas-boiling-point | 169 °C None | Legacy Database |
| cas-canonical-smile | NCC(CC)CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LTHNHFOGQMKPOV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -76 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.24699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.151749608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.3604 | RDKit |
