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Molecule record

2-OCTANONE

C8H16O

128.21 g/mol

2D structure for 2-OCTANONE

Molecular properties

Formula
C8H16O
Molar mass
128.21 g·mol−1
Exact mass
128.1201 Da
1
0
1
17.10 Ų
2.4 (PubChem computed XLogP3-AA descriptor)
CAS
111-13-7
PubChem CID
8093

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

Ketone

Physical properties

PropertyValueConditionsSource
Logp2.4PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 111-13-7
  • 2-Octanone (natural)
  • 2-Oxooctane
  • 203-837-1
  • CHEBI:87434
  • CHEMBL18549
  • DTXCID301927
  • DTXSID4021927
Show all 22 synonyms
  • FEMA No. 2802
  • FEMA Number 2802
  • HSDB 5545
  • Hexyl methyl ketone
  • J2G84H29AF
  • MFCD00009540
  • Methvlhexanone
  • Methyl hexyl ketone
  • Methyl n-hexyl ketone
  • NSC 3712
  • NSC-3712
  • Octan-2-one
  • RefChem:88855
  • n-Hexyl methyl ketone

Structure identifiers

Canonical SMILES
CCCCCCC(=O)C
Isomeric SMILES
CCCCCCC(=O)C
InChI
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChIKey
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
PubChem CID
8093

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

1715 cm−1C=O ketone (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for 2-OCTANONE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-OCTANONE; 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