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Molecule record

4-Heptanone

C7H14O

114.19 g/mol

2D structure for 4-Heptanone

Molecular properties

Formula
C7H14O
Molar mass
114.19 g·mol−1
Exact mass
114.1045 Da
1
0
1
17.10 Ų
1.6 (PubChem computed XLogP3-AA descriptor)
CAS
123-19-3
PubChem CID
31246

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
Logp1.6PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 123-19-3
  • 204-608-9
  • 4-Heptanone (natural)
  • 4-Oxoheptane
  • 9BN582JQ61
  • BRN 1699049
  • Butyrone
  • CHEBI:89484
Show all 22 synonyms
  • DTXCID4027650
  • DTXSID6047650
  • Di-n-propyl ketone
  • Dipropyl ketone
  • EINECS 204-608-9
  • FEMA No. 2546
  • Heptan-4-one
  • MFCD00009403
  • NSC 8692
  • NSC-8692
  • Propyl ketone
  • RefChem:99080
  • UN2710
  • dipropylketon

Structure identifiers

Canonical SMILES
CCCC(=O)CCC
Isomeric SMILES
CCCC(=O)CCC
InChI
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChIKey
HCFAJYNVAYBARA-UHFFFAOYSA-N
PubChem CID
31246

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 4-Heptanone; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4-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