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Molecule
1,3-Cyclohexanedione
CAS: 504-02-9 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-02-9
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
504-02-9
SMILES
O=C1CCCC(=O)C1
InChI Key
HJSLFCCWAKVHIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
Names and Synonyms
- 1,3-Cyclohexanedione Synonym
- 1,3-Cyclohexanedione Synonym
- Dihydroresorcinol Synonym
- Hydroresorcinol Synonym
- Resorcinol, dihydro- Synonym
- 1,3-Benzenediol, dihydro- Synonym
- 1,3-Dioxocyclohexane Synonym
- NSC 57477 Synonym
- Cyclohexane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0861 g/cm3 @ 91 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Cyclohexanedione | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJSLFCCWAKVHIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.5 °C | CAS Common Chemistry |
| Name | 1,3-Cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.6986 | RDKit |
| Molar Refractivity | 28.48199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.13 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
