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· · COA & SDS available for every product · Same-day shipping on in-stock items Cyclohexanecarboxylic acid ethyl ester - ≥97% , CAS No.3289-28-9
Synonyms
ethyl 4-cyclohexanecarboxylate|ethyl cyclohexanoate|2-ethoxycarbonylcyclohexane|Ethyl cyclohexanecarboxylate|cyclohexanecarboxylic acid ethyl ester|Ethyl cyclohexylmethanoate|Ethoxycarbonylcyclohexane|ethyl cyclohexyl-carboxylate|ethyl cyclohexane carboxylate|Ethyl cylcohexanecarboxylate|Ethyl cyclohexylformate|ethyl 2-cyclohexanecarboxylate|4-ethoxycarbonylcyclohexane|cyclohexane carboxylic acid ethyl ester|CYCLOHEXANECARBOXYLIC ACID, ETHYL ESTER|Ethyl hexahydrobenzoate|ETHYL CYCLOHEXANECARBOXYLATE [FHFI]|Ethyl cyclohexanocarboxylate
Specifications Synonyms
ethyl 4-cyclohexanecarboxylate | ethyl cyclohexanoate | 2-ethoxycarbonylcyclohexane | Ethyl cyclohexanecarboxylate | cyclohexanecarboxylic acid ethyl ester | Ethyl cyclohexylmethanoate | Ethoxycarbonylcyclohexane | ethyl cyclohexyl-carboxylate | ethyl cyclohexane carboxylate | Ethyl cylcohexanecarboxylate | Ethyl cyclohexylformate | ethyl Show more
Specifications & Purity
≥97%
Names and Identifiers Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504752897
Canonical Smiles
CCOC(=O)C1CCCCC1
IUPAC Name
ethyl cyclohexanecarboxylate
InChIKey
JJOYCHKVKWDMEA-UHFFFAOYSA-N
INCHI
1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
Isomeric SMILES
CCOC(=O)C1CCCCC1
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042698&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 Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aliphatic homomonocyclic compounds Substituents 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 Boil Point(°C) 194-196° C Molecular Weight 156.220 g/mol XLogP3 2.600 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 3 Exact Mass 156.115 Da Monoisotopic Mass 156.115 Da Topological Polar Surface Area 26.300 Ų Heavy Atom Count 11 Formal Charge 0 Complexity 126.000 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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