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Molecule record

1-HEPTYNE

C7H12

96.17 g/mol

2D structure for 1-HEPTYNE

Molecular properties

Formula
C7H12
Molar mass
96.17 g·mol−1
Exact mass
96.0939 Da
2
0
0
0.00 Ų
3 (PubChem computed XLogP3-AA descriptor)
CAS
628-71-7
PubChem CID
12350

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
Logp3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Heptyne, 98%
  • 1-n-Heptyne; Amylacetylene; NSC 9710; Pentylacetylene
  • 628-71-7
  • Amyl acetylene
  • Amylacetylene
  • DTXCID5043550
  • DTXSID5060857
  • EINECS 211-051-5
Show all 22 synonyms
  • Heptyne
  • InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H
  • MFCD00009529
  • NSC 9710
  • NSC-9710
  • NSC9710
  • RefChem:75873
  • SCHEMBL38767
  • SCHEMBL55290
  • UNII-Z3NF9SSH6K
  • YVXHZKKCZYLQOP-UHFFFAOYSA-N
  • Z3NF9SSH6K
  • hept-1-yne
  • n-C5H11C.$.CH

Structure identifiers

Canonical SMILES
CCCCCC#C
Isomeric SMILES
CCCCCC#C
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKey
YVXHZKKCZYLQOP-UHFFFAOYSA-N
PubChem CID
12350

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-HEPTYNE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1-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