Molecular properties
- Formula
- C11H13N
- Molar mass
- 159.23 g·mol−1
- Exact mass
- 159.1048 Da
- 6
- PubChem CID
- 140731
Molecule record
3-tert-butylbenzonitrile
C11H13N
159.23 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Nitrile
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 154532-34-0
- 3-(1,1-Dimethylethyl)benzonitrile
- 3-(tert-butyl)benzenecarbonitrile
- 3-TERT-BUTYL-BENZONITRILE
- AKOS005256465
- BUTTPARK 148\01-24
- Benzonitrile, 3-(1,1-dimethylethyl)-
- Benzonitrile,3-butyl-
Show all 21 synonyms
- CS-0154892
- DA-09891
- DTXSID40942854
- F316742
- MFCD08448298
- SB33871
- SBB087388
- SCHEMBL179266
- SCHEMBL25242296
- SCHEMBL2871505
- TS-00104
- YDWBCSZHGGMJAB-UHFFFAOYSA-N
- s10832
Structure identifiers
- Canonical SMILES
- CC(C)(C)c1cccc(C#N)c1
- Isomeric SMILES
- CC(C)(C)C1=CC=CC(=C1)C#N
- InChI
- InChI=1S/C11H13N/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
- InChIKey
- YDWBCSZHGGMJAB-UHFFFAOYSA-N
- PubChem CID
- 140731
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 3-tert-butylbenzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-tert-butylbenzonitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.