Molecular properties
- Formula
- C7H12O
- Molar mass
- 112.17 g·mol−1
- Exact mass
- 112.0888 Da
- 2
- 0
- 1
- 17.10 Ų
- 1.4 (PubChem computed XLogP3-AA descriptor)
- CAS
- 502-42-1
- PubChem CID
- 10400
Molecule record
CYCLOHEPTANONE
C7H12O
112.17 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- 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
Aromatic ring
Ketone
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 1.4 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 207-937-6
- 502-42-1
- AI3-09538
- CHEMBL18607
- Cycloheptanone, 98%
- DTXCID7040788
- DTXSID8060113
- EINECS 207-937-6
Show all 22 synonyms
- HSDB 2819
- Ketocycloheptane
- Ketoheptamethylene
- MFCD00004159
- NSC 9471
- NSC-9471
- QH80295937
- RefChem:129511
- Suberon
- Suberone
- UNII-QH80295937
- cyclo-heptanone
- cycloheptan-1-one
- cycloheptanon
Structure identifiers
- Canonical SMILES
- C1CCCC(=O)CC1
- Isomeric SMILES
- C1CCCC(=O)CC1
- InChI
- InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
- InChIKey
- CGZZMOTZOONQIA-UHFFFAOYSA-N
- PubChem CID
- 10400
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
1715 cm−1C=O ketone (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for CYCLOHEPTANONE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for CYCLOHEPTANONE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.