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Molecule record

2-HEPTYNE

C7H12

96.17 g/mol

2D structure for 2-HEPTYNE

Molecular properties

Formula
C7H12
Molar mass
96.17 g·mol−1
Exact mass
96.0939 Da
2
0
0
0.00 Ų
2.9 (PubChem computed XLogP3-AA descriptor)
CAS
1119-65-9
PubChem CID
14245

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
Logp2.9PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Methyl-2-butylacetylene
  • 1119-65-9
  • 2-Heptyne, 98%
  • 214-285-6
  • DTXCID6072261
  • DTXSID90149770
  • EINECS 214-285-6
  • Hept-2-yne
Show all 22 synonyms
  • MFCD00039970
  • NSC 63874
  • NSC63874
  • RefChem:783555
  • SCHEMBL2117711
  • SCHEMBL291782
  • SCHEMBL3411076
  • SCHEMBL38522
  • SCHEMBL3924832
  • SCHEMBL5104841
  • SCHEMBL55418
  • SCHEMBL5848221
  • n-Butylmethylacetylene
  • n-C4H9C.$.CCH3

Structure identifiers

Canonical SMILES
CCCCC#CC
Isomeric SMILES
CCCCC#CC
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKey
AMSFEMSYKQQCHL-UHFFFAOYSA-N
PubChem CID
14245

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-HEPTYNE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-HEPTYNE; 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