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· · COA & SDS available for every product · Same-day shipping on in-stock items Ethyl 4-Oxocyclohexanecarboxylate - ≥98%(GC) , CAS No.17159-79-4
Synonyms
2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose|4-ethoxycarbonylcyclohexanone|4-ethoxycarbonyl-cyclohexanone|syn-3-[18F]FACBC|Ethyl 4-oxocyclohexane carboxylate|4-(Ethoxycarbonyl)-1-cyclohexanone|4-carboethoxycyclohexanone|4-carboethoxy-cyclohexanone|4-ethoxycarbonyl cyclohexanone|4-ketocyclohexanecarboxylic acid ethyl ester|ethyl-4-oxo-1-cyclohexane carboxylate|4-carbethoxycyclohexanone|ethyl 4-oxo-cyclohexanoate|4-oxocyclohexane-1-carboxylic acid ethyl ester|4-(Ethoxycarbonyl)cyclohexanone, Ethyl cyclohexanone-4-carboxylate|Ethyl 4-ketocyclohexanecarboxylate|ethyl cyclohexan-4-onecarboxylate|Ethyl cyclohexanone-4-carboxylate|ethyl-4-oxocyclohexanecarboxylate|4-cyclohexanone carboxylic acid ethyl ester|ethyl 4-oxocyclohexane-1-carboxylate|4-OXOCYCLOHEXANECARBOXYLIC ACID, ETHYL ESTER|Ethyl 4-oxocyclohexanecarboxylate|ethyl 4-oxo-cyclohexanecarboxylate|ethyl 4-oxo-cyclo-hexanecarboxylate|ethyl 4-oxocyclohexane-carboxylate|ethyl 4-oxocyclohexanecarbox-ylate|4-oxocyclohexane carboxylic acid ethyl ester|4-oxo-cyclohexane carboxylic acid ethyl ester|Cyclohexanecarboxylic acid, 4-oxo-, ethyl ester|Ethyl 4-Cyclohexanonecarboxylate|ethyl-4-oxocyclohexane carboxylate|4-(Ethoxycarbonyl)cyclohexanone|ethyl 4-oxocyclohexan-1-carboxylate|ethyl 4-oxo-cyclohexylcarboxylate|4-oxocyclohexanecarboxylic acid ethyl ester|4-oxo-cyclohexanecarboxylic acid ethyl ester|4-oxo-cyclo-hexanecarboxylic acid ethyl ester
Overview Employed in the preparation of dopamine agonists and the skeleton of tetracyclic diterpenes
Specifications Synonyms
2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose | 4-ethoxycarbonylcyclohexanone | 4-ethoxycarbonyl-cyclohexanone | syn-3-[18F]FACBC | Ethyl 4-oxocyclohexane carboxylate | 4-(Ethoxycarbonyl)-1-cyclohexanone | 4-carboethoxycyclohexanone | 4-carboethoxy-cyclohexanone | 4-ethoxycarbonyl cyclohexanone | 4-ketocyclohexanecarboxylic acid ethyl est Show more
Specifications & Purity
≥98%(GC)
Names and Identifiers Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488189473
Canonical Smiles
CCOC(=O)C1CCC(=O)CC1
IUPAC Name
ethyl 4-oxocyclohexane-1-carboxylate
InChIKey
ZXYAWONOWHSQRU-UHFFFAOYSA-N
INCHI
1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
Isomeric SMILES
CCOC(=O)C1CCC(=O)CC1
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2520501&ln=
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organic acids and derivatives Class Carboxylic acids and derivatives Subclass Carboxylic acid derivatives Intermediate Tree Nodes Not available Direct Parent Carboxylic acid esters Alternative Parents Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Molecular Framework Aliphatic homomonocyclic compounds Substituents Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties x_refractive_index 1.46 x_flash_point_drop_fahrenheit 230 °F x_flash_point_drop_centigrade 110 °C x_boil_point_char 152°C/40mmHg(lit.) Molecular Weight 170.210 g/mol XLogP3 0.600 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 3 Exact Mass 170.094 Da Monoisotopic Mass 170.094 Da Topological Polar Surface Area 43.400 Ų Heavy Atom Count 12 Formal Charge 0 Complexity 176.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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