Molecular properties
- Formula
- C8H16O
- Molar mass
- 128.21 g·mol−1
- Exact mass
- 128.1201 Da
- 1
- 0
- 1
- 17.10 Ų
- 2.7 (PubChem computed XLogP3-AA descriptor)
- CAS
- 124-13-0
- PubChem CID
- 454
Molecule record
Octanal
C8H16O
128.21 g/mol
Interactions
- Polarity
- Polar functional group with nonpolar contribution from the carbon skeleton.
- 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
Aldehyde
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 2.7 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1-Caprylaldehyde
- 1-Octaldehyde
- 1-Octylaldehyde
- 1-octanal
- 124-13-0
- Aldehyde C-8
- C-8 aldehyde
- Caprylaldehyde
Show all 22 synonyms
- Caprylic aldehyde
- DTXSID3021643
- FEMA No. 2797
- OCTYLALDEHYDE
- Octaldehyde
- Octanal, tech.
- Octanaldehyde
- Octanoic aldehyde
- Octyl aldehydes
- n-Caprylaldehyde
- n-Octaldehyde
- n-Octanal
- n-Octyl aldehyde
- n-Octylal
Structure identifiers
- Canonical SMILES
- CCCCCCCC=O
- Isomeric SMILES
- CCCCCCCC=O
- InChI
- InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
- InChIKey
- NUJGJRNETVAIRJ-UHFFFAOYSA-N
- PubChem CID
- 454
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
1725 cm−1C=O aldehyde (simulated)
2720 cm−1aldehyde C-H (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for Octanal; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Octanal; 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.