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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
Names and Synonyms:
4-Hexylaniline
Benzenamine, 4-hexyl-
Aniline, p-hexyl-
4-Hexylbenzenamine
p-n-Hexylaniline
p-Hexylaniline
4-n-Hexylaniline
4-Hexylaniline
4-Hexylphenylamine
Identifiers:
SMILES:
CCCCCCc1ccc(N)cc1
InChI:
InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3
Key Properties
Boiling Point
146-148 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
76.0-76.5 °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 | 177.29 g/mol | CAS Common Chemistry |
| 177.291 g/mol | RDKit | |
| 177.151749608 g/mol | RDKit | |
| Boiling Point | 146-148 °C @ Press: 17 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 58.70040000000004 | RDKit |
