ethyl 1-methyl-2-oxo-cyclohexanecarboxylate - ≥97% , CAS No.5453-94-1

CAS: 5453-94-1 Cat. No.: E634081 Formula: C₁₀H₁₆O₃ Molecular Weight: 184.23 PubChem CID: 227357

GRADE & PURITY ≥97%

Synonyms

SCHEMBL875700 | AC9108 | AKOS015906570 | 1-methyl-2-cyclohexanonecarboxylic acid ethyl ester | DTXSID40280844 | DY-0001 | NSC18913 | NSC-18913 | racemic ethyl 1-methyl-2-oxo-cyclohexanecarboxylate | SY263468 | Cyclohexanecarboxylic acid, 1-methyl-2-oxo-,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL875700 | AC9108 | AKOS015906570 | 1-methyl-2-cyclohexanonecarboxylic acid ethyl ester | DTXSID40280844 | DY-0001 | NSC18913 | NSC-18913 | racemic ethyl 1-methyl-2-oxo-cyclohexanecarboxylate | SY263468 | Cyclohexanecarboxylic acid, 1-methyl-2-oxo-,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1(CCCCC1=O)C
• IUPAC Name: ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
• InChIKey: JPZANUHBLDNRJV-UHFFFAOYSA-N
• INCHI: 1S/C10H16O3/c1-3-13-9(12)10(2)7-5-4-6-8(10)11/h3-7H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1(CCCCC1=O)C
• Alternate CAS: 5453-94-1
• PubChem CID: 227357
• NSC Number: 18913
• Molecular Weight: 184.23

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: 184.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.11 Da
• Monoisotopic Mass: 184.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 5453-94-1, the molecular formula is C10H16O3, and the molecular weight is 184.23 g/mol. InChIKey JPZANUHBLDNRJV-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.