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Molecule record

Octanenitrile

C8H15N

125.21 g/mol

2D structure for Octanenitrile

Molecular properties

Formula
C8H15N
Molar mass
125.21 g·mol−1
Exact mass
125.1204 Da
2
0
1
23.80 Ų
2.8 (PubChem computed XLogP3-AA descriptor)
CAS
124-12-9
PubChem CID
31286

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
Logp2.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Cyanoheptane
  • 124-12-9
  • 1Cyanoheptane
  • 4-02-00-00993 (Beilstein Handbook Reference)
  • AI3-33240
  • Arneel 8
  • BRN 1744063
  • Caprylnitrile
Show all 22 synonyms
  • Caprylonitrile
  • D6646V87PY
  • DTXCID9027655
  • DTXSID1047655
  • EC 204-682-2
  • EINECS 204-682-2
  • Heptyl cyanide
  • NSC 5513
  • NSC-5513
  • Normal-heptyl cyanide
  • OCTANONITRILE
  • RefChem:167787
  • UNII-D6646V87PY
  • n-Heptyl cyanide

Structure identifiers

Canonical SMILES
CCCCCCCC#N
Isomeric SMILES
CCCCCCCC#N
InChI
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
InChIKey
YSIMAPNUZAVQER-UHFFFAOYSA-N
PubChem CID
31286

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 Octanenitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for Octanenitrile; 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