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Molecule record

1-OCTYNE

C8H14

110.20 g/mol

2D structure for 1-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
629-05-0
PubChem CID
12370

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

  • 1-Octine; Hexylacetylene; n-Hexylacetylene
  • 1-Octyne, 97%
  • 211-069-3
  • 32073-03-3
  • 4-01-00-01034 (Beilstein Handbook Reference)
  • 629-05-0
  • 7S3FMU8W67
  • BRN 1734494
Show all 22 synonyms
  • DTXCID4043565
  • DTXSID9060863
  • EC 211-069-3
  • EINECS 211-069-3
  • Hexylacetylene
  • MFCD00009546
  • Octyne-1
  • RefChem:76790
  • SCHEMBL36644
  • UNII-7S3FMU8W67
  • n-Hexylacetylene
  • n-hexylacetylide
  • n-octyne
  • oct-1-yne

Structure identifiers

Canonical SMILES
CCCCCCC#C
Isomeric SMILES
CCCCCCC#C
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
InChIKey
UMIPWJGWASORKV-UHFFFAOYSA-N
PubChem CID
12370

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 1-OCTYNE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1-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