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Molecule
Ethyl 4-Hydroxycyclohexanecarboxylate
CAS: 17159-80-7 · C9H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17159-80-7
- Molecular Formula
- C9H16O3
- Molecular Mass
- 172.22 g/mol
Identifiers
CAS Registry Number
17159-80-7
SMILES
CCOC(=O)C1CCC(O)CC1
InChI Key
BZKQJSLASWRDNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3
Names and Synonyms
- Ethyl 4-Hydroxycyclohexanecarboxylate Synonym
- Cyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester Synonym
- Ethyl 4-hydroxycyclohexylcarboxylate Synonym
- Ethyl 4-hydroxycyclohexanecarboxylate Synonym
- 4-Hydroxycyclohexanecarboxylic acid ethyl ester Synonym
- 4-Hydroxycyclohexane-1-carboxylic acid ethyl ester Synonym
- Ethyl 4-hydroxycyclohexane-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.22 g/mol | CAS Common Chemistry |
| 172.22399999999996 g/mol | RDKit | |
| 172.224 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0667 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZKQJSLASWRDNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-hydroxycyclohexanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1006 | RDKit |
| Molar Refractivity | 44.59780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 172.109944372 g/mol | RDKit |
| Boiling Point | 136 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 172.22 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
