Molecular properties
- Formula
- C4H7N
- Molar mass
- 69.11 g·mol−1
- Exact mass
- 69.0578 Da
- 2
- 0
- 1
- 23.80 Ų
- 0.5 (PubChem computed XLogP3-AA descriptor)
- CAS
- 109-74-0
- PubChem CID
- 8008
Molecule record
Butyronitrile
C4H7N
69.11 g/mol
Interactions
- Polarity
- Polar functional group with nonpolar contribution from the carbon skeleton.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Nitrile
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 0.5 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1-Cyanopropane
- 109-74-0
- 203-700-6
- BUTANENITRILE
- Butane nitrile
- Butyric acid nitrile
- Butyronitrile, >=99%
- Butyrylonitrile
Show all 22 synonyms
- CHEBI:51937
- DTXCID006823
- DTXSID1026823
- MFCD00001968
- N-Butyronitrile
- NSC 8412
- NSC-8412
- O3V36V0W0M
- Propyl cyanide
- Propylkyanid
- RefChem:122371
- n-Butanenitrile
- n-Butanitrile
- n-Propyl cyanide
Structure identifiers
- Canonical SMILES
- CCCC#N
- Isomeric SMILES
- CCCC#N
- InChI
- InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
- InChIKey
- KVNRLNFWIYMESJ-UHFFFAOYSA-N
- PubChem CID
- 8008
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
2250 cm−1C≡N nitrile (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for Butyronitrile; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Butyronitrile; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.