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Molecule record

3-Heptanone

C7H14O

114.19 g/mol

2D structure for 3-Heptanone

Molecular properties

Formula
C7H14O
Molar mass
114.19 g·mol−1
Exact mass
114.1045 Da
1
0
1
17.10 Ų
1.8 (PubChem computed XLogP3-AA descriptor)
CAS
106-35-4
PubChem CID
7802

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
Logp1.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 106-35-4
  • 10GA6SR3AT
  • 203-388-1
  • Aethylbutylketon
  • Butyl ethyl ketone
  • CHEBI:50139
  • DTXCID0027438
  • DTXSID2047438
Show all 22 synonyms
  • ETHYL BUTYL KETONE
  • Eptan-3-one
  • Ethyl butyl ketone 3-Heptanone
  • Ethyl n-butyl ketone
  • Ethyl-n-butyl ketone
  • Ethylbutylcetone
  • Ethylbutylketon
  • Etilbutilchetone
  • FEMA No. 2545
  • Heptan-3-on
  • Heptan-3-one
  • NSC-8448
  • RefChem:94007
  • n-Butyl ethyl ketone

Structure identifiers

Canonical SMILES
CCCCC(=O)CC
Isomeric SMILES
CCCCC(=O)CC
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey
NGAZZOYFWWSOGK-UHFFFAOYSA-N
PubChem CID
7802

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-Heptanone; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-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