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Molecule
Cyclohexanecarboxylic Acid, 4-Hydroxy-, Methyl Ester
CAS: 17449-76-2 · C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17449-76-2
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
17449-76-2
SMILES
COC(=O)C1CCC(O)CC1
InChI Key
HYDYVXROZHFTGB-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3
Names and Synonyms
- Cyclohexanecarboxylic Acid, 4-Hydroxy-, Methyl Ester Synonym
- Cyclohexanecarboxylic acid, 4-hydroxy-, methyl ester Synonym
- Methyl 4-hydroxycyclohexanecarboxylate Synonym
- 4-Hydroxycyclohexanecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYDYVXROZHFTGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid, 4-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7104999999999999 | RDKit |
| 0.7105 | RDKit | |
| Molar Refractivity | 39.98080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 80-100 °C @ 1 Torr | CAS Common Chemistry |
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 = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
