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Molecule record

HEPTANENITRILE

C7H13N

111.18 g/mol

2D structure for HEPTANENITRILE

Molecular properties

Formula
C7H13N
Molar mass
111.18 g·mol−1
Exact mass
111.1048 Da
2
0
1
23.80 Ų
2.2 (PubChem computed XLogP3-AA descriptor)
CAS
629-08-3
PubChem CID
12372

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
Logp2.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Cyanohexane
  • 1-Heptanitrile
  • 1-Heptanonitrile
  • 1-heptanenitrile
  • 1Cyanohexane
  • 629-08-3
  • AI3-28301
  • DTXCID401599
Show all 22 synonyms
  • DTXSID0021599
  • EINECS 211-071-4
  • Enanthonitrile
  • Heptane1nitrile
  • Heptanonitrile
  • Heptyl nitrile
  • Hexyl cyanide
  • NSC 2172
  • NSC-2172
  • SDAXRHHPNYTELL-UHFFFAOYSA-
  • UA4Z3QT98A
  • UNII-UA4Z3QT98A
  • n-Heptanenitrile
  • n-Hexyl cyanide

Structure identifiers

Canonical SMILES
CCCCCCC#N
Isomeric SMILES
CCCCCCC#N
InChI
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChIKey
SDAXRHHPNYTELL-UHFFFAOYSA-N
PubChem CID
12372

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 HEPTANENITRILE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for HEPTANENITRILE; 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