Molecular properties
- Formula
- C13H17N
- Molar mass
- 187.29 g·mol−1
- Exact mass
- 187.1361 Da
- 6
- PubChem CID
- 12259924
Molecule record
3-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
- SCHEMBL11310758
- SCHEMBL5543267
- SCHEMBL921927
- ZWOKOOSTNXOZDJ-UHFFFAOYSA-N
Structure identifiers
- Canonical SMILES
- CCCCCCc1cccc(C#N)c1
- Isomeric SMILES
- CCCCCCC1=CC(=CC=C1)C#N
- InChI
- InChI=1S/C13H17N/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14/h6,8-10H,2-5,7H2,1H3
- InChIKey
- ZWOKOOSTNXOZDJ-UHFFFAOYSA-N
- PubChem CID
- 12259924
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-hexylbenzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-hexylbenzonitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.