Back to Search
Molecule
4-Hexylaniline
CAS: 33228-45-4 · C12H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33228-45-4
- Molecular Formula
- C12H19N
- Molecular Mass
- 177.29 g/mol
Identifiers
CAS Registry Number
33228-45-4
SMILES
CCCCCCc1ccc(N)cc1
InChI Key
OVEMTTZEBOCJDV-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3
Names and Synonyms
- 4-Hexylaniline Systematic Name
- Benzenamine, 4-hexyl- Synonym
- Aniline, p-hexyl- Synonym
- 4-Hexylbenzenamine Synonym
- p-n-Hexylaniline Synonym
- p-Hexylaniline Synonym
- 4-n-Hexylaniline Synonym
- 4-Hexylaniline Synonym
- 4-Hexylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.29 g/mol | CAS Common Chemistry |
| 177.291 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVEMTTZEBOCJDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.0-76.5 °C | CAS Common Chemistry |
| Name | 4-Hexylaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.3916000000000013 | RDKit |
| 3.3916 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 58.70040000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 177.151749608 g/mol | RDKit |
| Boiling Point | 146-148 °C @ 17 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 177.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N.
