Molecular properties
- Formula
- C5H8
- Molar mass
- 68.12 g·mol−1
- Exact mass
- 68.0626 Da
- 2
- 0
- 0
- 0.00 Ų
- 2 (PubChem computed XLogP3-AA descriptor)
- CAS
- 627-19-0
- PubChem CID
- 12309
Molecule record
1-PENTYNE
C5H8
68.12 g/mol
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
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 2 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1-Pentine; Propylacetylene
- 1-Pentyne, 99%
- 1-n-pentyne
- 627-19-0
- AI3-37709
- Acetylene, propyl-
- EINECS 210-987-1
- EW8XD8E5WF
Show all 22 synonyms
- MFCD00009469
- Pentyne
- Propylacetylene
- SCHEMBL22821
- SCHEMBL23580
- SCHEMBL56198
- SCHEMBL75276
- SCHEMBL8331
- SCHEMBL8451
- UNII-EW8XD8E5WF
- n-pentyne
- pent-1-yne
- pentin
- pentyn
Structure identifiers
- Canonical SMILES
- CCCC#C
- Isomeric SMILES
- CCCC#C
- InChI
- InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
- InChIKey
- IBXNCJKFFQIKKY-UHFFFAOYSA-N
- PubChem CID
- 12309
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
2120 cm−1C≡C alkyne (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for 1-PENTYNE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 1-PENTYNE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.