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Molecule record

2-HEPTANONE

C7H14O

114.19 g/mol

2D structure for 2-HEPTANONE

Molecular properties

Formula
C7H14O
Molar mass
114.19 g·mol−1
Exact mass
114.1045 Da
1
0
1
17.10 Ų
2 (PubChem computed XLogP3-AA descriptor)
CAS
110-43-0
PubChem CID
8051

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
Logp2PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 110-43-0
  • 89VVP1B008
  • Amyl methyl ketone
  • Amyl-methyl-cetone
  • Butylacetone
  • CHEBI:5672
  • DTXSID5021916
  • FEMA No. 2544
Show all 22 synonyms
  • FEMA Number 2544
  • Heptan-2-one
  • Ketone C-7
  • Ketone, methyl pentyl
  • Methyl amyl ketone
  • Methyl n-amyl ketone
  • Methyl n-pentyl ketone
  • Methyl pentyl ketone
  • Methyl-amyl-cetone
  • Methyl-n-amylketone
  • NSC-7313
  • Pentyl methyl ketone
  • n-Amyl methyl ketone
  • n-Pentyl methyl ketone

Structure identifiers

Canonical SMILES
CCCCCC(=O)C
Isomeric SMILES
CCCCCC(=O)C
InChI
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey
CATSNJVOTSVZJV-UHFFFAOYSA-N
PubChem CID
8051

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-HEPTANONE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 2-HEPTANONE; 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