2-Methyl-5-oxo-1-cyclopentenyl Propionate - ≥98%(GC) , CAS No.87-55-8

CAS: 87-55-8 Cat. No.: M158165 Peso molecular: 168.19

GRADE & PURITY ≥98%(GC)

Synonyms

2FBU83W2QL | FEMA NO. 4511 | A842261 | propanoic acid (2-methyl-5-oxo-1-cyclopentenyl) ester | Cyclotene propionate | F16522 | 2-Methyl-5-oxocyclopent-1-en-1-ylpropionate | UNII-2FBU83W2QL | DTXSID60236040 | M2487 | 2-Cyclopenten-1-one, 2-hydroxy-3-methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2FBU83W2QL | FEMA NO. 4511 | A842261 | propanoic acid (2-methyl-5-oxo-1-cyclopentenyl) ester | Cyclotene propionate | F16522 | 2-Methyl-5-oxocyclopent-1-en-1-ylpropionate | UNII-2FBU83W2QL | DTXSID60236040 | M2487 | 2-Cyclopenten-1-one, 2-hydroxy-3-methyl

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488183816
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183816
• Sonrisas canónicas: CCC(=O)OC1=C(CCC1=O)C
• IUPAC Name: (2-methyl-5-oxocyclopenten-1-yl) propanoate
• InChIKey: NKRMCRMCMGRKHS-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3
• Isómeros SMILES: CCC(=O)OC1=C(CCC1=O)C
• Peso molecular: 168.19
• Reaxy-Rn: 34311885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34311885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Enol esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Enol esters
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Enol ester - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl 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

• Sensibilidad: Air Sensitive
• Punto de inflamación (°C): 128 °C
• Punto de fusión (°C): 36 °C
• Peso molecular: 168.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 250.000
• 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