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4-Butylaniline
CAS: 104-13-2 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-13-2
Molecular Formula:
C10H15N
Molecular Mass:
149.24 g/mol
Names and Synonyms:
4-Butylaniline
Benzenamine, 4-butyl-
Aniline, p-butyl-
4-Butylbenzenamine
p-Butylaniline
4-Butylaniline
p-Aminobutylbenzene
p-n-Butylaniline
4-n-Butylaniline
p-Butylaminobenzene
(4-Butylphenyl)amine
Identifiers:
SMILES:
CCCCc1ccc(N)cc1
InChI:
InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
80.5-81.5 °C
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 | 149.24 g/mol | CAS Common Chemistry |
| 149.237 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.946 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGIQUQKNJJTLSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.5-81.5 °C | CAS Common Chemistry |
| Name | 4-Butylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.6114000000000006 | RDKit |
| Molar Refractivity | 49.46640000000003 | RDKit |
