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Molecule
Cycloheptanone
CAS: 502-42-1 · C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 502-42-1
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
502-42-1
SMILES
O=C1CCCCCC1
InChI Key
CGZZMOTZOONQIA-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
Names and Synonyms
- Cycloheptanone Synonym
- Cycloheptanone Synonym
- Ketocycloheptane Synonym
- Ketoheptamethylene Synonym
- Suberone Synonym
- Suberon Synonym
- NSC 9471 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Cycloheptanone | CAS Common Chemistry |
| InChI Key | InChIKey=CGZZMOTZOONQIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9508 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cycloheptanone | CAS Common Chemistry |
| Boiling Point | 178.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2 | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9097 | RDKit |
| Molar Refractivity | 32.70899999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 112.17 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
