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Cyclohexanecarboxylic Acid
CAS: 98-89-5 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-89-5
Molecular Formula:
C7H12O2
Molecular Weight:
128.17100000000002 g/mol
Names and Synonyms:
Cyclohexanecarboxylic Acid
Cyclohexyl formic acid
NSC 97393
NSC 97391
NSC 452
Cyclohexylmethanoic acid
Carboxycyclohexane
Cyclohexylcarboxylic acid
Cyclohexanoic acid
Hexahydrobenzoic acid
Benzoic acid, hexahydro-
Cyclohexanecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CCCCC1
InChI:
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
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 | 128.17100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6513 | RDKit |
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclohexanecarboxylic_acid None | Legacy Database |
| cas-boiling-point | 232.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CCCCC1 None | Legacy Database |
| cas-density | 0.9866 g/cm3 @ Temp: 80.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31.5 °C None | Legacy Database |
| cas-name | Cyclohexanecarboxylic acid None | Legacy Database |
| wikipedia-name | Cyclohexanecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.21079999999999 | RDKit |
