Ethyl 3-oxocyclohexanecarboxylate - ≥97% , CAS No.33668-25-6

CAS: 33668-25-6 Cat. No.: E183810 Formula: C₉H₁₄O₃ Molecular Weight: 170.2 EC Number: 251-626-8

GRADE & PURITY ≥97%

Synonyms

ethyl 3-oxocyclohexane-1-carbo xylate|ethyl 2-oxocyclohexane-4-carboxylate|3-Oxocyclohexanecarboxylic acid ethyl ester|3-Oxo-cyclohexanecarboxylic acid ethyl ester|Ethyl (S)-3-Oxocyclohexanecarboxylate|Ethyl-3-oxocyclohexane-1-carboxylate|Ethyl3-oxocyclohexane-1-carboxylate|3-Oxo-cyclohexanecarboxylic acid ethyl ester;Ethyl 3-Oxocyclohexanecarboxylate|ethyl 3-oxocyclohexane-1-carboxylate|Ethyl 3-oxocyclohexanecarboxylate|Ethyl cyclohexanone-ss-carboxylate|ethyl 3-ketocyclohexanecarboxylate|3-cyclohexanonecarboxylic acid ethyl ester|3-oxo-cyclohexane-1-carboxylic acid ethyl ester|Ethyl Cyclohexanone-beta-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ethyl 3-oxocyclohexane-1-carbo xylate | ethyl 2-oxocyclohexane-4-carboxylate | 3-Oxocyclohexanecarboxylic acid ethyl ester | 3-Oxo-cyclohexanecarboxylic acid ethyl ester | Ethyl (S)-3-Oxocyclohexanecarboxylate | Ethyl-3-oxocyclohexane-1-carboxylate | Ethyl3-oxocyclohexane-1-carboxylate | 3-Oxo-cyclohexanecarboxylic acid ethyl ester;Ethyl Show more

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504756777

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756777

Canonical Smiles

CCOC(=O)C1CCCC(=O)C1

IUPAC Name

ethyl 3-oxocyclohexane-1-carboxylate

InChIKey

YLRVJPQVDQQBOX-UHFFFAOYSA-N

INCHI

1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3

Isomeric SMILES

CCOC(=O)C1CCCC(=O)C1

Molecular Weight

170.2

Reaxy-Rn

2089476

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2089476&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• 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: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 33668-25-6, the molecular formula is C9H14O3, and the molecular weight is 170.2 g/mol. InChIKey YLRVJPQVDQQBOX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.