Methyl 4，4-dimethyl-2-oxocyclohexanecarboxylate - ≥95% , CAS No.32767-46-7

CAS: 32767-46-7 Cat. No.: M709617 Peso molecular: 184.23 Número EC: 868-180-0 PubChem CID: 5314361

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(CCC(C(=O)C1)C(=O)OC)C
• IUPAC Name: methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
• InChIKey: BHMOBBBEXFZLKW-UHFFFAOYSA-N
• INCHI: 1S/C10H16O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h7H,4-6H2,1-3H3
• Isómeros SMILES: CC1(CCC(C(=O)C1)C(=O)OC)C
• PubChem CID: 5314361
• Peso molecular: 184.23

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: Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Methyl ester - 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

• Peso molecular: 184.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• 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: 230.000
• 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