Molecular properties
- Formula
- C11H13N
- Molar mass
- 159.23 g·mol−1
- Exact mass
- 159.1048 Da
- 6
- PubChem CID
- 21624103
Molecule record
4-(2-methylpropyl)benzonitrile
C11H13N
159.23 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
- 111-303-3
- 4-(2-Methylpropyl)-benzonitrile
- 4-Isobutylbenzonitrile
- 91131-79-2
- AKOS017516388
- MFCD16301004
- NS-01242
- RefChem:512675
Show all 13 synonyms
- SCHEMBL11198753
- SCHEMBL2320821
- SCHEMBL6616686
- WGSUCWKLLNAUDM-UHFFFAOYSA-N
- starbld0040858
Structure identifiers
- Canonical SMILES
- CC(C)Cc1ccc(C#N)cc1
- Isomeric SMILES
- CC(C)CC1=CC=C(C=C1)C#N
- InChI
- InChI=1S/C11H13N/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,9H,7H2,1-2H3
- InChIKey
- WGSUCWKLLNAUDM-UHFFFAOYSA-N
- PubChem CID
- 21624103
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-(2-methylpropyl)benzonitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 4-(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.