5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-methylbenzenecarboxylate - ≥90% , CAS No.477854-95-8

CAS: 477854-95-8 Cat. No.: D990964 Peso molecular: 258.32 PubChem CID: 1474654

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)OC2=CC(=O)CC(C2)(C)C
• IUPAC Name: (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-methylbenzoate
• InChIKey: WULVYUZAMHODCN-UHFFFAOYSA-N
• INCHI: 1S/C16H18O3/c1-11-4-6-12(7-5-11)15(18)19-14-8-13(17)9-16(2,3)10-14/h4-8H,9-10H2,1-3H3
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)OC2=CC(=O)CC(C2)(C)C
• PubChem CID: 1474654
• Peso molecular: 258.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Cyclohexenones Enol esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Cyclohexenone - Toluene - Enol ester - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 258.310 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.126 Da
• Monoisotopic Mass: 258.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 398.000
• 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