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Molecule record

2-HEXANONE

C6H12O

100.16 g/mol

2D structure for 2-HEXANONE

Molecular properties

Formula
C6H12O
Molar mass
100.16 g·mol−1
Exact mass
100.0888 Da
1
0
1
17.10 Ų
1.4 (PubChem computed XLogP3-AA descriptor)
CAS
591-78-6
PubChem CID
11583

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
Logp1.4PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 2-Oxohexane
  • 591-78-6
  • 6QDY60NH6N
  • Butyl methyl ketone
  • Butylmethyl Ketone
  • DTXSID0022068
  • Hexan 2 one
  • Hexan-2-one
Show all 21 synonyms
  • Hexanone-2
  • Ketone, Butylmethyl
  • Ketone, Methyl n-Butyl
  • Ketone, butyl methyl
  • MNBK
  • Methyl N-butyl ketone
  • Methyl butyl ketone
  • Methyl n Butyl Ketone
  • Propylacetone
  • RefChem:472860
  • methyl-n-butyl ketone
  • n-Butyl Ketone, Methyl
  • n-Butyl methyl ketone

Structure identifiers

Canonical SMILES
CCCCC(=O)C
Isomeric SMILES
CCCCC(=O)C
InChI
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChIKey
QQZOPKMRPOGIEB-UHFFFAOYSA-N
PubChem CID
11583

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-HEXANONE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-HEXANONE; 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