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Molecule record

3-(2-methylpropyl)benzonitrile

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
19024755

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

  • 3-isobutylbenzonitrile
  • AKOS032950382
  • PLNWXXCXNUVHTE-UHFFFAOYSA-N
  • SCHEMBL2660512
  • SCHEMBL6617065
  • SCHEMBL9644543

Structure identifiers

Canonical SMILES
CC(C)Cc1cccc(C#N)c1
Isomeric SMILES
CC(C)CC1=CC(=CC=C1)C#N
InChI
InChI=1S/C11H13N/c1-9(2)6-10-4-3-5-11(7-10)8-12/h3-5,7,9H,6H2,1-2H3
InChIKey
PLNWXXCXNUVHTE-UHFFFAOYSA-N
PubChem CID
19024755

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 3-(2-methylpropyl)benzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-(2-methylpropyl)benzonitrile; 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