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Molecule
Octylamine
CAS: 111-86-4 · C8H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-86-4
- Molecular Formula
- C8H19N
- Molecular Mass
- 129.25 g/mol
Identifiers
CAS Registry Number
111-86-4
SMILES
CCCCCCCCN
InChI Key
IOQPZZOEVPZRBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Names and Synonyms
- Octylamine Common Name
- 1-Octanamine Synonym
- Octylamine Synonym
- n-Octylamine Synonym
- Armeen 8 Synonym
- Armeen 8D Synonym
- Caprylylamine Synonym
- 1-Aminooctane Synonym
- 1-Octylamine Synonym
- Monooctylamine Synonym
- Octanamine Synonym
- Farmin 08D Synonym
- NSC 9824 Synonym
- Amine OD Synonym
- Genamin 8R Synonym
- Octan-1-amine Synonym
- Lipomin 8D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.25 g/mol | CAS Common Chemistry |
| 129.247 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8058 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.151749608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.25 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19N.
