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Molecule record

3-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
12259923

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

  • 20651-74-5
  • 3-n-Butylbenzonitrile
  • KHTOSIUCQBUWHE-UHFFFAOYSA-N
  • RefChem:277958
  • SCHEMBL16959862
  • SCHEMBL27300470
  • SCHEMBL28378523
  • SCHEMBL5545471
Show all 10 synonyms
  • SCHEMBL7331821
  • SCHEMBL923530

Structure identifiers

Canonical SMILES
CCCCc1cccc(C#N)c1
Isomeric SMILES
CCCCC1=CC(=CC=C1)C#N
InChI
InChI=1S/C11H13N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h4,6-8H,2-3,5H2,1H3
InChIKey
KHTOSIUCQBUWHE-UHFFFAOYSA-N
PubChem CID
12259923

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-butylbenzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-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
3-butylbenzonitrile - Formula, Structure | ChemArche