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Molecule
Cyclohexaneacetic Acid
CAS: 5292-21-7 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5292-21-7
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
5292-21-7
SMILES
O=C(O)CC1CCCCC1
InChI Key
LJOODBDWMQKMFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
Names and Synonyms
- Cyclohexaneacetic Acid Synonym
- Cyclohexaneacetic acid Synonym
- Cyclohexylacetic acid Synonym
- NCI 204816 Synonym
- 2-Cyclohexylacetic acid Synonym
- NSC 2159 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.985 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LJOODBDWMQKMFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Cyclohexaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0414000000000003 | RDKit |
| 2.0414 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 38.8278 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 142.099379688 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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MW = 142.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
