Ethyl Cyclohexanecarboxylate - CAS 3289-28-9
Catalog: |
BB021467 |
Product Name: |
Ethyl Cyclohexanecarboxylate |
CAS: |
3289-28-9 |
Synonyms: |
cyclohexanecarboxylic acid ethyl ester; ethyl cyclohexanecarboxylate |
IUPAC Name: | ethyl cyclohexanecarboxylate |
Description: | Ethyl Cyclohexanecarboxylate (CAS# 3289-28-9) is an intermediate used to prepare potent and selective ketoamide-based inhibitors of cysteine protease, cathepsin K. It is also used to synthesize 4H-pyrazolo[1,5-a]pyrimidin-7-ones as inhibitors of hepatitis C virus polymerase. |
Molecular Weight: | 156.22 |
Molecular Formula: | C9H16O2 |
Canonical SMILES: | CCOC(=O)C1CCCCC1 |
InChI: | InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3 |
InChI Key: | JJOYCHKVKWDMEA-UHFFFAOYSA-N |
Boiling Point: | 197.1 °C at 760 mmHg |
Density: | 0.936 g/cm3 |
Solubility: | 150 mg/L at 25 °C (est) |
Appearance: | Colorless clear liquid |
MDL: | MFCD00041734 |
LogP: | 2.12980 |
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PMID | Publication Date | Title | Journal |
18338867 | 20080409 | The chemical characterization of the aroma of dessert and sparkling white wines (Pedro Ximénez, Fino, Sauternes, and Cava) by gas chromatography-olfactometry and chemical quantitative analysis | Journal of agricultural and food chemistry |
17137585 | 20070126 | Solid phase extraction, multidimensional gas chromatography mass spectrometry determination of four novel aroma powerful ethyl esters. Assessment of their occurrence and importance in wine and other alcoholic beverages | Journal of chromatography. A |
17069823 | 20061229 | Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate | Journal of chromatography. A |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.115029749 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.115029749 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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