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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 Weight:
112.17200000000001 g/mol
Names and Synonyms:
Cycloheptanone
Cycloheptanone
Ketocycloheptane
Ketoheptamethylene
Suberone
Suberon
NSC 9471
Identifiers:
SMILES:
O=C1CCCCCC1
InChI:
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.17200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9097 | RDKit |
| molecular_mass | 112.17 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cycloheptanone None | Legacy Database |
| cas-boiling-point | 178.5 °C None | Legacy Database |
| cas-canonical-smile | O=C1CCCCCC1 None | Legacy Database |
| cas-density | 0.9508 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CGZZMOTZOONQIA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Cycloheptanone None | Legacy Database |
| wikipedia-name | Cycloheptanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.70899999999998 | RDKit |
