isopropyl 4-oxovalerate - ≥97% , CAS No.21884-26-4

CAS: 21884-26-4 Cat. No.: I695000 Peso molecular: 158.19 PubChem CID: 89084

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Propiedades del producto

• ALogP: 0.5

Nombres e identificadores

• Sonrisas canónicas: CC(C)OC(=O)CCC(=O)C
• IUPAC Name: propan-2-yl 4-oxopentanoate
• InChIKey: MGJRGGIHFUREHT-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3
• Isómeros SMILES: CC(C)OC(=O)CCC(=O)C
• PubChem CID: 89084
• Peso molecular: 158.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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: 158.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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

Referencias

1. Zonghui Liu, Xueting Zhu, Chao Cai, Jiayi Zheng, Bing Yan, Liangmin Ning, Dan Yang, Bing Xue.  (2025)  Hf-SBA-15 supported heteropolyacid: An efficient catalyst for one-pot production of γ-valerolactone from furfural.  BIOMASS & BIOENERGY,      [PMID:] [10.1016/j.biombioe.2025.108295]

2. Hua Li, Huai Liu, Rui Zhang, Wenlong Jia, Yongming Luo, Lincai Peng.  (2026)  From waste to wealth: Rubber sludge as a solid acid for the catalytic transfer hydrogenation of biomass-derived carbonyl compounds.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2026.115703]