DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airwaysNames and identifiers
- IUPAC name
- oct-1-yne
- Synonyms
- oct-1-yne, Hexylacetylene, 7S3FMU8W67
+ 34 more
DTXSID9060863, RefChem:76790, DTXCID4043565, 211-069-3, EINECS 211-069-3, MFCD00009546, BRN 1734494, EC 211-069-3, 4-01-00-01034 (Beilstein Handbook Reference), Octyne-1, 1-Octine; Hexylacetylene; n-Hexylacetylene, 1-Octyne, 97%, n-hexylacetylide, n-octyne, n-Hexylacetylene, UNII-7S3FMU8W67, SCHEMBL36644, SCHEMBL38699, SCHEMBL128196, SCHEMBL254343, SCHEMBL975876, SCHEMBL1015723, SCHEMBL1453670, SCHEMBL1454320, SCHEMBL4094344, SCHEMBL28948974, SBB067442, AKOS015836216, AS-46789, DB-054325, NS00003304, O0050, F10502, F162800
- Molecular formula
- C8H14
- Empirical formula
- C4H7
- Molecular weight
- 110.2 g/mol
- Exact mass
- 110.10955
- CAS number
- 629-05-0
- PubChem CID
- 12370
- 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
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 8
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.75
- H-bond donors
- 0
- H-bond acceptors
- 0
- Rotatable bonds
- 4
- TPSA (Ų)
- 0
- Formal charge
- 0
- XLogP3
- 3.5 PubChem
- Complexity
- 73 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C87.19%
- H12.81%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 2.59 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.89 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.22 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 110.2
- log P ≤ 5 (Crippen): 2.59
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 0
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Danger
Most widely reported: 47 company reports to ECHA. Source [1].
- Flammable
- Health hazard
- H225Highly Flammable liquid and vapor
- H304May be fatal if swallowed and enters airways
Precautionary statements: P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501
Safety data sheets on the supplier’s page: CATO Research Chemicals Inc., CymitQuimica, AKos Consulting & Solutions.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase (Varian CFT-20)
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- FTIRSpectraBase (CAPILLARY CELL: NEAT)
- ATR-IRSpectraBase
- Near IRSpectraBase (BRUKER IFS 88 · NIR)
- Vapor Phase IRSpectraBase
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.