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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 Weight:
142.15399999999997 g/mol
Names and Synonyms:
4-Oxocyclohexanecarboxylic Acid
4-Ketocyclohexylcarboxylic acid
4-Oxo-1-cyclohexanecarboxylic acid
Cyclohexanone-4-carboxylic acid
4-Ketocyclohexanecarboxylic acid
4-Oxocyclohexanecarboxylic acid
Cyclohexanecarboxylic acid, 4-oxo-
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)
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 | 142.15399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8303 | RDKit |
| molecular_mass | 142.15 g/mol | Legacy Database |
| cas-boiling-point | 210 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CCC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OWLXUYGCLDGHJJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75-76 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 4-Oxocyclohexanecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.60079999999999 | RDKit |
