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4-Propylaniline
CAS: 2696-84-6 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2696-84-6
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
4-Propylaniline
Benzenamine, 4-propyl-
Aniline, p-propyl-
4-Propylbenzenamine
p-n-Propylaniline
p-Propylaniline
4-n-Propylaniline
4-Propylaniline
p-Aminopropylbenzene
p-Propylaminobenzene
(4-Propylphenyl)amine
NSC 13208
Identifiers:
SMILES:
CCCc1ccc(N)cc1
InChI:
InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
114.0-114.5 °C
CAS Common Chemistry
Density
0.94 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 | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.940 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OAPDPORYXWQVJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.0-114.5 °C | CAS Common Chemistry |
| Name | 4-Propylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.2213000000000003 | RDKit |
| Molar Refractivity | 44.849400000000024 | RDKit |
