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Molecule
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 Mass
- 143.27 g/mol
Identifiers
CAS Registry Number
2439-54-5
SMILES
CCCCCCCCNC
InChI Key
SEGJNMCIMOLEDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H21N/c1-3-4-5-6-7-8-9-10-2/h10H,3-9H2,1-2H3
Names and Synonyms
- N-Methyloctylamine Synonym
- 1-Octanamine, N-methyl- Synonym
- Octylamine, N-methyl- Synonym
- N-Methyl-1-octanamine Synonym
- Octylmethylamine Synonym
- N-Methyl-n-octylamine Synonym
- N-Methyloctylamine Synonym
- Methyloctylamine Synonym
- N-Octyl-N-methylamine Synonym
- N-Methyl-N-n-octylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.27 g/mol | CAS Common Chemistry |
| 143.274 g/mol | RDKit | |
| Boiling Point | 78-79 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H21N/c1-3-4-5-6-7-8-9-10-2/h10H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEGJNMCIMOLEDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyloctylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.566300000000001 | RDKit |
| 2.5663 | RDKit | |
| Molar Refractivity | 47.30270000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 143.167399672 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 = 143.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H21N.
