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Molecule record

1-BUTYNE

C4H6

54.09 g/mol

2D structure for 1-BUTYNE

Molecular properties

Formula
C4H6
Molar mass
54.09 g·mol−1
Exact mass
54.0470 Da
2
0
0
0.00 Ų
1.3 (PubChem computed XLogP3-AA descriptor)
CAS
107-00-6
PubChem CID
7846

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
Logp1.3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • A6B47CPN6W
  • Butyne-1
  • C2H5C.$.CH
  • CHEBI:48087
  • DTXCID709141
  • DTXSID4029141
  • EINECS 203-451-3
  • ETHYL ACETYLENE, (STABILIZED)
Show all 20 synonyms
  • Ethyl acetylene
  • Ethyl acetylene, inhibited
  • Ethylacetylene, inhibited
  • Ethylacetylene, stabilise
  • Ethylacetylene, stabilise (French DOT)
  • Etilacetileno, inhibido
  • Etilacetileno, inhibido (Spanish DOT)
  • RefChem:75284
  • UN 2452
  • UN2452
  • UNII-A6B47CPN6W
  • but-1-yne

Structure identifiers

Canonical SMILES
CCC#C
Isomeric SMILES
CCC#C
InChI
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChIKey
KDKYADYSIPSCCQ-UHFFFAOYSA-N
PubChem CID
7846

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-BUTYNE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 1-BUTYNE; 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