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4-Oxocyclohexanecarboxylic Acid
CAS: 874-61-3 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-61-3
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
4-Oxocyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-oxo-
4-Oxocyclohexanecarboxylic acid
4-Ketocyclohexanecarboxylic acid
Cyclohexanone-4-carboxylic acid
4-Oxo-1-cyclohexanecarboxylic acid
4-Ketocyclohexylcarboxylic acid
Identifiers:
SMILES:
O=C1CCC(C(=O)O)CC1
InChI:
InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
Key Properties
Boiling Point
210 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
75-76 °C @ Solvent: Benzene
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 | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Boiling Point | 210 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Oxocyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.8303 | RDKit |
| Molar Refractivity | 34.60079999999999 | RDKit |
