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4-(Hexyloxy)Aniline
CAS: 39905-57-2 | C12H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39905-57-2
Molecular Formula:
C12H19NO
Molecular Mass:
193.29 g/mol
Names and Synonyms:
4-(Hexyloxy)Aniline
Benzenamine, 4-(hexyloxy)-
Aniline, p-(hexyloxy)-
4-(Hexyloxy)benzenamine
4-(Hexyloxy)aniline
p-(Hexyloxy)aniline
4-(n-Hexyloxy)aniline
4-Hexyloxyphenylamine
1-Amino-4-(hexyloxy)benzene
Identifiers:
SMILES:
CCCCCCOc1ccc(N)cc1
InChI:
InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
Key Properties
Boiling Point
153-155 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
62-63 °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 | 193.29 g/mol | CAS Common Chemistry |
| 193.146664228 g/mol | RDKit | |
| Boiling Point | 153-155 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(N)C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJRKHTCUXRGYEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 4-(Hexyloxy)aniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.227900000000001 | RDKit |
| Molar Refractivity | 60.49140000000004 | RDKit |
