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N-Butylaniline
CAS: 1126-78-9 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-78-9
Molecular Formula:
C10H15N
Molecular Mass:
149.24 g/mol
Names and Synonyms:
N-Butylaniline
Benzenamine, N-butyl-
Aniline, N-butyl-
N-Butylbenzenamine
N-Butylaniline
N-(n-Butyl)aniline
Butylaniline
4-(Phenylamino)butane
Butylphenylamine
N-Phenylbutylamine
NSC 7114
Identifiers:
SMILES:
CCCCNc1ccccc1
InChI:
InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
Key Properties
Boiling Point
243.5 °C
CAS Common Chemistry
Melting Point
-14.4 °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 | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9358 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 243.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSHTWPWTCXQLQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.4 °C | CAS Common Chemistry |
| Name | N-Butylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.898600000000001 | RDKit |
| Molar Refractivity | 49.839700000000036 | RDKit |
