4,5-Dihydro-2,5-dimethyl-4-oxofuran-3-yl Butyrate - ≥96% , CAS No.114099-96-6

CAS: 114099-96-6 Cat. No.: D154956 Peso molecular: 198.22 Número EC: 601-298-0

GRADE & PURITY ≥96%

Synonyms

2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl butyrate | 4,5-DIHYDRO-2,5-DIMETHYL-4-OXO-3-FURANYL BUTYRATE | 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanylbutyrate | Butyric Acid 4,5-Dihydro-2,5-dimethyl-4-oxofuran-3-yl | UNII-9DX0J398K6 | 2,5-Dimethyl-3-oxo-(2H)-fu

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 5-Dimethyl-4-oxo-4, 5-dihydrofuran-3-yl butyrate | 4, 5-DIHYDRO-2, 5-DIMETHYL-4-OXO-3-FURANYL BUTYRATE | 4, 5-Dihydro-2, 5-dimethyl-4-oxo-3-furanylbutyrate | Butyric Acid 4, 5-Dihydro-2, 5-dimethyl-4-oxofuran-3-yl | UNII-9DX0J398K6 | 2, 5-Dimethyl-3-oxo-(2H)-fu

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488199755
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199755
• Sonrisas canónicas: CCCC(=O)OC1=C(OC(C1=O)C)C
• IUPAC Name: (2,5-dimethyl-4-oxofuran-3-yl) butanoate
• InChIKey: JOLGAERKCZYHLF-UHFFFAOYSA-N
• INCHI: 1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3
• Isómeros SMILES: CCCC(=O)OC1=C(OC(C1=O)C)C
• Peso molecular: 198.22
• Reaxy-Rn: 8202288
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8202288&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Furanones Vinylogous esters Enol esters Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - 3-furanone - Dihydrofuran - Enol ester - Vinylogous ester - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

• Índice de refracción: 1.47
• Punto de inflamación (°C): 123 °C
• Peso molecular: 198.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.089 Da
• Monoisotopic Mass: 198.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 290.000
• 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