Back to Search
Octylamine
CAS: 111-86-4 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-86-4
Molecular Formula:
C8H19N
Molecular Weight:
129.247 g/mol
Names and Synonyms:
Octylamine
Lipomin 8D
Octan-1-amine
Genamin 8R
Amine OD
NSC 9824
Farmin 08D
Octanamine
Monooctylamine
1-Octylamine
1-Aminooctane
Caprylylamine
Armeen 8D
Armeen 8
n-Octylamine
Octylamine
1-Octanamine
Identifiers:
SMILES:
CCCCCCCCN
InChI:
InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.247 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 | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3056 | RDKit |
| molecular_mass | 129.25 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 179.6 °C None | Legacy Database |
| cas-canonical-smile | NCCCCCCCC None | Legacy Database |
| cas-density | 0.8058 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IOQPZZOEVPZRBK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 0 °C None | Legacy Database |
| cas-name | Octylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.430400000000006 | RDKit |
