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N-Methyloctylamine
CAS: 2439-54-5 | C9H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2439-54-5
Molecular Formula:
C9H21N
Molecular Weight:
143.274 g/mol
Names and Synonyms:
N-Methyloctylamine
1-Octanamine, N-methyl-
Octylamine, N-methyl-
N-Methyl-1-octanamine
Octylmethylamine
N-Methyl-n-octylamine
N-Methyloctylamine
Methyloctylamine
N-Octyl-N-methylamine
N-Methyl-N-n-octylamine
Identifiers:
SMILES:
CCCCCCCCNC
InChI:
InChI=1S/C9H21N/c1-3-4-5-6-7-8-9-10-2/h10H,3-9H2,1-2H3
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 | 143.274 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.167399672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.566300000000001 | RDKit |
| molecular_mass | 143.27 g/mol | Legacy Database |
| cas-boiling-point | 78-79 °C None | Legacy Database |
| cas-canonical-smile | N(C)CCCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C9H21N/c1-3-4-5-6-7-8-9-10-2/h10H,3-9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SEGJNMCIMOLEDM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Methyloctylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.30270000000002 | RDKit |
