ChemArche
Sign inAccount

Molecule record

3-Octanone

C8H16O

128.21 g/mol

2D structure for 3-Octanone

Molecular properties

Formula
C8H16O
Molar mass
128.21 g·mol−1
Exact mass
128.1201 Da
1
0
1
17.10 Ų
2.3 (PubChem computed XLogP3-AA descriptor)
CAS
106-68-3
PubChem CID
246728

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
Logp2.3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 106-68-3
  • 2-Heptanone, methyl-
  • 203-423-0
  • 3-Octanone (natural)
  • 3-Oxooctane
  • 79173B4107
  • Amyl ethyl ketone
  • CHEBI:80946
Show all 22 synonyms
  • DTXCID1021954
  • DTXSID3041954
  • EAK
  • Ethyl n-amyl ketone
  • Ethyl n-amylketone
  • Ethyl n-pentyl ketone
  • Ethyl pentyl ketone
  • FEMA No. 2803
  • HSDB 5371
  • MFCD00009515
  • NSC 60161
  • NSC-60161
  • Octan-3-one
  • RefChem:25868

Structure identifiers

Canonical SMILES
CCCCCC(=O)CC
Isomeric SMILES
CCCCCC(=O)CC
InChI
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N
PubChem CID
246728

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 3-Octanone; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-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
3-Octanone - Formula, Structure, Properties, IR and spectroscopy data | ChemArche