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Molecule record

2-OCTYNE

C8H14

110.20 g/mol

2D structure for 2-OCTYNE

Molecular properties

Formula
C8H14
Molar mass
110.20 g·mol−1
Exact mass
110.1096 Da
2
0
0
0.00 Ų
3.5 (PubChem computed XLogP3-AA descriptor)
CAS
2809-67-8
PubChem CID
17769

Interactions

Polarity
Often weakly polar or nonpolar unless other structural features dominate.
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

Alkyne

Physical properties

PropertyValueConditionsSource
Logp3.5PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 2-Octyne, 97%
  • 2809-67-8
  • 80652-33-1
  • Amylmethylacetylene
  • DTXCID20104857
  • DTXSID10182366
  • EINECS 220-553-3
  • InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H
Show all 22 synonyms
  • MFCD00027302
  • Methylpentylacetylene
  • Oct-2-yne
  • QCQALVMFTWRCFI-UHFFFAOYSA-N
  • RefChem:88881
  • SCHEMBL2120204
  • SCHEMBL291390
  • SCHEMBL344258
  • SCHEMBL38916
  • SCHEMBL55920
  • UNII-YP28K987X2
  • YP28K987X2
  • n-C5H11C.$.CCH3
  • n-C5H11C.equiv.CCH3

Structure identifiers

Canonical SMILES
CCCCCC#CC
Isomeric SMILES
CCCCCC#CC
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
InChIKey
QCQALVMFTWRCFI-UHFFFAOYSA-N
PubChem CID
17769

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

2120 cm−1C≡C alkyne (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for 2-OCTYNE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-OCTYNE; 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