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Molecule
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
Identifiers
CAS Registry Number
20651-73-4
SMILES
CCCCc1ccc(C#N)cc1
InChI Key
KGZNJCXNPLUEQS-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
Names and Synonyms
- 4-Butylbenzonitrile Synonym
- Benzonitrile, 4-butyl- Synonym
- Benzonitrile, p-butyl- Synonym
- 4-Butylbenzonitrile Synonym
- p-Cyanobutylbenzene Synonym
- p-Butylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.232 g/mol | RDKit | |
| 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 |
| 2.9009 | RDKit | |
| Molar Refractivity | 49.769000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 154 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
