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Molecule
Cyclohexanecarboxylic Acid
CAS: 98-89-5 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-89-5
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
98-89-5
SMILES
O=C(O)C1CCCCC1
InChI Key
NZNMSOFKMUBTKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
Names and Synonyms
- Cyclohexanecarboxylic Acid Common Name
- Cyclohexanecarboxylic acid Synonym
- Benzoic acid, hexahydro- Synonym
- Hexahydrobenzoic acid Synonym
- Cyclohexanoic acid Synonym
- Cyclohexylcarboxylic acid Synonym
- Carboxycyclohexane Synonym
- Cyclohexylmethanoic acid Synonym
- NSC 452 Synonym
- NSC 97391 Synonym
- NSC 97393 Synonym
- Cyclohexyl formic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17100000000002 g/mol | RDKit | |
| 128.171 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9866 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 128.17 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
