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(±)-2-Octanamine
CAS: 693-16-3 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-16-3
Molecular Formula:
C8H19N
Molecular Weight:
129.24699999999999 g/mol
Names and Synonyms:
(±)-2-Octanamine
NSC 76546
(±)-2-Octylamine
(RS)-2-Octylamine
(RS)-1-methylheptylamine
dl-2-Aminooctane
dl-2-Octylamine
(±)-2-Aminooctane
(±)-2-Octanamine
1-Methylheptylamine
2-Octylamine
2-Aminooctane
Heptylamine, 1-methyl-
2-Octanamine
Identifiers:
SMILES:
CCCCCCC(C)N
InChI:
InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3040000000000003 | RDKit |
| molecular_mass | 129.25 g/mol | Legacy Database |
| density | 0.78 g/cm³ | Legacy Database |
| cas-boiling-point | 48 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | NC(C)CCCCCC None | Legacy Database |
| cas-density | 0.7829 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HBXNJMZWGSCKPW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82-83 °C None | Legacy Database |
| cas-name | (±)-2-Octanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.40840000000001 | RDKit |
