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Trihexylamine
CAS: 102-86-3 | C18H39N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-86-3
Molecular Formula:
C18H39N
Molecular Mass:
269.52 g/mol
Names and Synonyms:
Trihexylamine
1-Hexanamine, N,N-dihexyl-
Trihexylamine
N,N-Dihexyl-1-hexanamine
Tri-n-hexylamine
NSC 409786
Identifiers:
SMILES:
CCCCCCN(CCCCCC)CCCCCC
InChI:
InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3
Key Properties
Boiling Point
261.7 °C
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 | 269.52 g/mol | CAS Common Chemistry |
| 269.51699999999994 g/mol | RDKit | |
| 269.308250248 g/mol | RDKit | |
| Boiling Point | 261.7 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIAIBWNEUYXDNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trihexylamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 6.029300000000007 | RDKit |
| Molar Refractivity | 88.86600000000008 | RDKit |
