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Trioctylamine
CAS: 1116-76-3 | C24H51N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1116-76-3
Molecular Formula:
C24H51N
Molecular Mass:
353.68 g/mol
Names and Synonyms:
Trioctylamine
1-Octanamine, N,N-dioctyl-
Trioctylamine
N,N-Dioctyl-1-octanamine
Tricaprylylamine
Tri-n-octylamine
Tri-n-caprylylamine
Farmin 08
TOA
TOA (amine)
Farmin T 08
NSC 11034
N,N,N-Trioctylamine
Identifiers:
SMILES:
CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChI:
InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
Key Properties
Boiling Point
366 °C
CAS Common Chemistry
Melting Point
-34.6 °C
CAS Common Chemistry
Density
0.81 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 | 353.68 g/mol | CAS Common Chemistry |
| 353.6790000000002 g/mol | RDKit | |
| 353.402150632 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.80746 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trioctylamine | CAS Common Chemistry |
| Boiling Point | 366 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTAZYLNFDRKIHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.6 °C | CAS Common Chemistry |
| Name | Trioctylamine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 8.369900000000007 | RDKit |
| Molar Refractivity | 116.56800000000011 | RDKit |
