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1,3-Cyclohexanedione
CAS: 504-02-9 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-02-9
Molecular Formula:
C6H8O2
Molecular Weight:
112.128 g/mol
Names and Synonyms:
1,3-Cyclohexanedione
1,3-Cyclohexanedione
Dihydroresorcinol
Hydroresorcinol
Resorcinol, dihydro-
1,3-Benzenediol, dihydro-
1,3-Dioxocyclohexane
NSC 57477
Cyclohexane-1,3-dione
Identifiers:
SMILES:
O=C1CCCC(=O)C1
InChI:
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
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 | 112.128 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6986 | RDKit |
| molecular_mass | 112.13 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Cyclohexanedione None | Legacy Database |
| cas-canonical-smile | O=C1CC(=O)CCC1 None | Legacy Database |
| cas-density | 1.0861 g/cm3 @ Temp: 91 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HJSLFCCWAKVHIW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105.5 °C None | Legacy Database |
| cas-name | 1,3-Cyclohexanedione None | Legacy Database |
| wikipedia-name | 1,3-Cyclohexanedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.48199999999999 | RDKit |
