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Cyclohexanone
CAS: 108-94-1 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-94-1
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
Cyclohexanone
Cyclohexanone
Anone
Hexanon
Hytrol O
Nadone
Pimelic ketone
Pimelin ketone
Sextone
Anon
NSC 5711
C 0489
Identifiers:
SMILES:
O=C1CCCCC1
InChI:
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Key Properties
Boiling Point
1.4 °C @ Press: 1.0 Torr
CAS Common Chemistry
Melting Point
-31 °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 | 98.15 g/mol | CAS Common Chemistry |
| 98.14500000000001 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9478 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanone | CAS Common Chemistry |
| Boiling Point | 1.4 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5196 | RDKit |
| Molar Refractivity | 28.091999999999985 | RDKit |
