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Molecule record

HEXANENITRILE

C6H11N

97.16 g/mol

2D structure for HEXANENITRILE

Molecular properties

Formula
C6H11N
Molar mass
97.16 g·mol−1
Exact mass
97.0891 Da
2
0
1
23.80 Ų
1.7 (PubChem computed XLogP3-AA descriptor)
CAS
628-73-9
PubChem CID
12352

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
Logp1.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Cyanopentane
  • 211-052-0
  • 628-73-9
  • Amyl Cyanide
  • BRN 1633601
  • Capronitrile
  • DTXCID0043551
  • DTXSID0060858
Show all 22 synonyms
  • EINECS 211-052-0
  • Hexane nitrile
  • Hexanonitrile
  • MFCD00001979
  • NSC 1076
  • NSC-1076
  • Pentyl cyanide
  • RefChem:1086592
  • S1XKP5498P
  • Tricapronile
  • n-Amyl cyanide
  • n-Capronitrile
  • n-Pentyl cyanide
  • n-hexanenitrile

Structure identifiers

Canonical SMILES
CCCCCC#N
Isomeric SMILES
CCCCCC#N
InChI
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChIKey
AILKHAQXUAOOFU-UHFFFAOYSA-N
PubChem CID
12352

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 HEXANENITRILE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for HEXANENITRILE; 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
HEXANENITRILE - Formula, Structure, Properties, IR and spectroscopy data | ChemArche