Ethyl 4-methyl-2-cyclohexanone-1-carboxylate - ≥95% , CAS No.13537-82-1

CAS: 13537-82-1 Cat. No.: E342051 Fórmula: C₁₀H₁₆O₃ Peso molecular: 184.23 Número EC: 236-910-1

GRADE & PURITY ≥95%

Synonyms

SB46036 | 4-METHYL-2-OXOCYCLOHEXANECARBOXYLIC ACID ETHYL ESTER | CCG-40479 | racemic ethyl 4-methyl-2-oxocyclohexanecarboxylate | 2-(PYRIDIN-4-YL)HYDRAZINE HYDROCHLORIDE | AS-43459 | AI3-18159 | AKOS015913914 | J-006690 | MFCD00001632 | FT-0744754 | UNII-

Storage

Room temperature

Shipped In

Normal

Descripción general

Application：

Reactant involved in:

Hydroxylation / oxidative chlorination with hydrogen peroxide

Heterocyclization

Cyclization of generated dianions followed by dehydrogenation

Palladium-catalyzed isomerization

Regioselective cyclizations

Vinylogous Michael reactions

Specifications

Sinónimos

SB46036 | 4-METHYL-2-OXOCYCLOHEXANECARBOXYLIC ACID ETHYL ESTER | CCG-40479 | racemic ethyl 4-methyl-2-oxocyclohexanecarboxylate | 2-(PYRIDIN-4-YL)HYDRAZINE HYDROCHLORIDE | AS-43459 | AI3-18159 | AKOS015913914 | J-006690 | MFCD00001632 | FT-0744754 | UNII-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCC(CC1=O)C
• IUPAC Name: ethyl 4-methyl-2-oxocyclohexane-1-carboxylate
• InChIKey: FFVHHWOJYFCNJP-UHFFFAOYSA-N
• INCHI: 1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1CCC(CC1=O)C
• WGK Alemania: 3
• Peso molecular: 184.23
• Reaxy-Rn: 974594
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=974594&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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

Propiedades químicas y físicas

• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Peso molecular: 184.230 g/mol
• XLogP3: 1.900
• 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: 210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1