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Molecule record

Pentanenitrile

C5H9N

83.13 g/mol

2D structure for Pentanenitrile

Molecular properties

Formula
C5H9N
Molar mass
83.13 g·mol−1
Exact mass
83.0735 Da
2
0
1
23.80 Ų
1.1 (PubChem computed XLogP3-AA descriptor)
CAS
110-59-8
PubChem CID
8061

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

PropertyValueConditionsSource
Logp1.1PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Butyl cyanide
  • 1-Cyanobutane
  • 110-59-8
  • 4-02-00-00875 (Beilstein Handbook Reference)
  • AI3-30052
  • BRN 1736706
  • Butane, 1-cyano-
  • Butyl cyanide
Show all 21 synonyms
  • CCRIS 6114
  • DTXCID106275
  • DTXSID3026275
  • EC 203-781-8
  • EINECS 203-781-8
  • Pentanonitrile
  • VALERONITRILE
  • VALERONITRILE [MI]
  • VALPROIC ACID IMPURITY H [EP IMPURITY]
  • X44H3R47D4
  • n-BUTYL CYANIDE
  • n-Pentanenitrile
  • nValeronitrile

Structure identifiers

Canonical SMILES
CCCCC#N
Isomeric SMILES
CCCCC#N
InChI
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N
PubChem CID
8061

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

2250 cm−1C≡N nitrile (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for Pentanenitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Pentanenitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record