Back to Search
4-Butylbenzonitrile
CAS: 20651-73-4 | C11H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20651-73-4
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
4-Butylbenzonitrile
Benzonitrile, 4-butyl-
Benzonitrile, p-butyl-
4-Butylbenzonitrile
p-Cyanobutylbenzene
p-Butylbenzonitrile
Identifiers:
SMILES:
CCCCc1ccc(C#N)cc1
InChI:
InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
154 °C @ Press: 760 Torr
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Boiling Point | 154 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGZNJCXNPLUEQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9008800000000017 | RDKit |
| Molar Refractivity | 49.769000000000034 | RDKit |
