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Molecule
3,5-Dioxocyclohexanecarboxylic Acid
CAS: 42858-60-6 · C7H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42858-60-6
- Molecular Formula
- C7H8O4
- Molecular Mass
- 156.14 g/mol
Identifiers
CAS Registry Number
42858-60-6
SMILES
O=C1CC(=O)CC(C(=O)O)C1
InChI Key
MCGPFJGIBKPQGO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4H,1-3H2,(H,10,11)
Names and Synonyms
- 3,5-Dioxocyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 3,5-dioxo- Synonym
- 3,5-Dioxocyclohexanecarboxylic acid Synonym
- 5-Carboxy-1,3-cyclohexanedione Synonym
- Dihydroresorcylic acid Synonym
- Dihydro-α-resorcylic acid Synonym
- 3,5-Dioxocyclohexane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.14 g/mol | CAS Common Chemistry |
| 156.13699999999997 g/mol | RDKit | |
| 156.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(=O)CC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4H,1-3H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MCGPFJGIBKPQGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178.5-180 °C | CAS Common Chemistry |
| Name | 3,5-Dioxocyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 0.009299999999999808 | RDKit |
| 0.0093 | RDKit | |
| Molar Refractivity | 34.9908 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 156.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 156.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O4.
