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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 Mass:
128.17 g/mol
Names and Synonyms:
Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid
Benzoic acid, hexahydro-
Hexahydrobenzoic acid
Cyclohexanoic acid
Cyclohexylcarboxylic acid
Carboxycyclohexane
Cyclohexylmethanoic acid
NSC 452
NSC 97391
NSC 97393
Cyclohexyl formic 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)
Key Properties
Boiling Point
232.5 °C
CAS Common Chemistry
Melting Point
31.5 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.17100000000002 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9866 g/cm3 @ Temp: 80.8 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanecarboxylic_acid | CAS Common Chemistry |
| Boiling Point | 232.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6513 | RDKit |
| Molar Refractivity | 34.21079999999999 | RDKit |
