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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 Mass:
112.17 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
Key Properties
Boiling Point
178.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9508 g/cm3 @ Temp: 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 |
| InChI Key | InChIKey=CGZZMOTZOONQIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Cycloheptanone | 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 | RDKit |
