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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 Mass:
129.25 g/mol
Names and Synonyms:
Octylamine
1-Octanamine
Octylamine
n-Octylamine
Armeen 8
Armeen 8D
Caprylylamine
1-Aminooctane
1-Octylamine
Monooctylamine
Octanamine
Farmin 08D
NSC 9824
Amine OD
Genamin 8R
Octan-1-amine
Lipomin 8D
Identifiers:
SMILES:
CCCCCCCCN
InChI:
InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Key Properties
Boiling Point
179.6 °C
CAS Common Chemistry
Melting Point
0 °C
CAS Common Chemistry
Density
0.81 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.25 g/mol | CAS Common Chemistry |
| 129.247 g/mol | RDKit | |
| 129.151749608 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8058 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 179.6 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOQPZZOEVPZRBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | Octylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3056 | RDKit |
| Molar Refractivity | 42.430400000000006 | RDKit |
