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Molecule record

3-Undecanone

C11H22O

170.29 g/mol

2D structure for 3-Undecanone

Molecular properties

Formula
C11H22O
Molar mass
170.29 g·mol−1
Exact mass
170.1671 Da
1
0
1
17.10 Ų
4.2 (PubChem computed XLogP3-AA descriptor)
CAS
2216-87-7
PubChem CID
75189

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
Logp4.2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 218-700-1
  • 2216-87-7
  • AKOS009158546
  • CAA21687
  • DTXCID2099186
  • DTXSID20176695
  • EINECS 218-700-1
  • ETHYL n-OCTYL KETONE
Show all 22 synonyms
  • Ethyl octyl ketone
  • LMFA12000060
  • MFCD00009572
  • NSC 158429
  • NSC158429
  • RefChem:95502
  • SCHEMBL7806715
  • SCHEMBL7840044
  • SCHEMBL888107
  • SCHEMBL9114320
  • Undecan-3-one
  • Undecan3one
  • YNMZZHPSYMOGCI-UHFFFAOYSA-N
  • undecan-9-one

Structure identifiers

Canonical SMILES
CCCCCCCCC(=O)CC
Isomeric SMILES
CCCCCCCCC(=O)CC
InChI
InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3
InChIKey
YNMZZHPSYMOGCI-UHFFFAOYSA-N
PubChem CID
75189

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-Undecanone; not experimental data.

Simulated EI mass spectrum

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