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4-Pentylaniline
CAS: 33228-44-3 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33228-44-3
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
4-Pentylaniline
Benzenamine, 4-pentyl-
Aniline, p-pentyl-
4-Pentylbenzenamine
p-n-Pentylaniline
p-Pentylaniline
p-Amylaniline
4-Pentylaniline
4-n-Pentylaniline
4-Pentylphenylamine
Identifiers:
SMILES:
CCCCCc1ccc(N)cc1
InChI:
InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
Key Properties
Boiling Point
130 °C @ Press: 16 Torr
CAS Common Chemistry
Density
0.95 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 | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.136099544 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGFTWBUZRHAHTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentylaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.001500000000001 | RDKit |
| Molar Refractivity | 54.08340000000003 | RDKit |
