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Molecule record

HEXANAL

C6H12O

100.16 g/mol

2D structure for HEXANAL

Molecular properties

Formula
C6H12O
Molar mass
100.16 g·mol−1
Exact mass
100.0888 Da
1
0
1
17.10 Ų
1.8 (PubChem computed XLogP3-AA descriptor)
CAS
66-25-1
PubChem CID
6184

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

PropertyValueConditionsSource
Logp1.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Hexanal
  • 66-25-1
  • Aldehyde C-6
  • C6 aldehyde
  • Caproaldehyde
  • Caproic aldehyde
  • Capronaldehyde
  • DTXSID2021604
Show all 22 synonyms
  • FEMA No. 2557
  • FEMA Number 2557
  • Hexaldehyde
  • Hexanaldehyde
  • Hexoic aldehyde
  • Hexylaldehyde
  • Kapronaldehyd
  • n-Caproaldehyde
  • n-Caproic aldehyde
  • n-Capronaldehyde
  • n-Caproylaldehyde
  • n-Hexaldehyde
  • n-Hexanal
  • n-Hexylaldehyde

Structure identifiers

Canonical SMILES
CCCCCC=O
Isomeric SMILES
CCCCCC=O
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKey
JARKCYVAAOWBJS-UHFFFAOYSA-N
PubChem CID
6184

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

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 HEXANAL; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for HEXANAL; 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
HEXANAL - Formula, Structure, Properties, IR and spectroscopy data | ChemArche