Molecular properties
- Formula
- C13H17N
- Molar mass
- 187.29 g·mol−1
- Exact mass
- 187.1361 Da
- 6
- PubChem CID
- 12785268
Molecule record
4-hexylbenzonitrile
C13H17N
187.29 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
- 29147-95-3
- 4-N-hexylbenzonitrile
- 4-hexylbenzenecarbonitrile
- AKOS022274340
- DTXCID80460603
- DTXSID10509796
- MFCD00799350
- RefChem:293054
Show all 12 synonyms
- SBB059148
- SCHEMBL1659885
- SCHEMBL863968
- ST51044274
Structure identifiers
- Canonical SMILES
- CCCCCCc1ccc(C#N)cc1
- Isomeric SMILES
- CCCCCCC1=CC=C(C=C1)C#N
- InChI
- InChI=1S/C13H17N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-10H,2-6H2,1H3
- InChIKey
- QLSILVVVEOHLOG-UHFFFAOYSA-N
- PubChem CID
- 12785268
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 4-hexylbenzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 4-hexylbenzonitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.