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N-Methyl-N-Octyl-1-Octanamine
CAS: 4455-26-9 | C17H37N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4455-26-9
Molecular Formula:
C17H37N
Molecular Mass:
255.49 g/mol
Names and Synonyms:
N-Methyl-N-Octyl-1-Octanamine
1-Octanamine, N-methyl-N-octyl-
Dioctylamine, N-methyl-
N-Methyl-N-octyl-1-octanamine
Methyldioctylamine
N-Methyldioctylamine
Dioctylmethylamine
Di-n-octylmethylamine
N,N-Dioctyl-N-methylamine
N-Methyl-N-octyloctan-1-amine
N,N-Dioctylmethylamine
Identifiers:
SMILES:
CCCCCCCCN(C)CCCCCCCC
InChI:
InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
Key Properties
Boiling Point
136-138 °C
CAS Common Chemistry
Melting Point
-30.1 °C
CAS Common Chemistry
Density
0.80 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 | 255.49 g/mol | CAS Common Chemistry |
| 255.48999999999992 g/mol | RDKit | |
| 255.292600184 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8006 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 136-138 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJLYANLCNIKXMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30.1 °C | CAS Common Chemistry |
| Name | N-Methyl-N-octyl-1-octanamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 5.639200000000006 | RDKit |
| Molar Refractivity | 84.24900000000008 | RDKit |
