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Dioctylamine
CAS: 1120-48-5 | C16H35N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-48-5
Molecular Formula:
C16H35N
Molecular Mass:
241.46 g/mol
Names and Synonyms:
Dioctylamine
1-Octanamine, N-octyl-
Dioctylamine
N-Octyl-1-octanamine
RC 5632
Di-n-Octylamine
N-n-Octyl-n-octylamine
NSC 1765
N,N-Dioctylamine
Identifiers:
SMILES:
CCCCCCCCNCCCCCCCC
InChI:
InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
Key Properties
Boiling Point
297.5 °C
CAS Common Chemistry
Melting Point
35.5 °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 | 241.46 g/mol | CAS Common Chemistry |
| 241.4629999999999 g/mol | RDKit | |
| 241.27695012 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.7985 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 297.5 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LAWOZCWGWDVVSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5 °C | CAS Common Chemistry |
| Name | Dioctylamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 5.297000000000005 | RDKit |
| Molar Refractivity | 79.62170000000008 | RDKit |
