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Molecule record

2-tert-butylbenzonitrile

C11H13N

159.23 g/mol

Loading structure

Molecular properties

Formula
C11H13N
Molar mass
159.23 g·mol−1
Exact mass
159.1048 Da
6
PubChem CID
110468

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

  • 68527-72-0
  • AKOS017515255
  • Benzonitrile, 2-(1,1-dimethylethyl)-
  • CS-0377847
  • DTXCID8046084
  • DTXSID6071615
  • RIDOCOLYIBIAKM-UHFFFAOYSA-N
  • RefChem:566187
Show all 13 synonyms
  • SCHEMBL16951094
  • SCHEMBL16953849
  • SCHEMBL179312
  • SCHEMBL2871205
  • o-tert-Butylbenzonitrile

Structure identifiers

Canonical SMILES
CC(C)(C)c1ccccc1C#N
Isomeric SMILES
CC(C)(C)C1=CC=CC=C1C#N
InChI
InChI=1S/C11H13N/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-7H,1-3H3
InChIKey
RIDOCOLYIBIAKM-UHFFFAOYSA-N
PubChem CID
110468

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 2-tert-butylbenzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-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.

PubChem(link only)
Open source record
2-tert-butylbenzonitrile - Formula, Structure | ChemArche