Ethyl 3-Oxo-3-(2-thienyl)propionate - ≥98%(HPLC) , CAS No.13669-10-8

CAS: 13669-10-8 Cat. No.: E156075 Peso molecular: 198.24 Número EC: 673-413-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-thiophen-2-yl-3-oxopropionic acid ethyl ester | 3-Oxo-3-thiophen-2-ylpropionic acid ethyl ester | 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester | BUTTPARK 146\\18-24 | ethyl (2-thenoyl)acetate | ethyl 3-oxo-3-thiophen-2-ylpropionate | BCP17518 | E107

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-thiophen-2-yl-3-oxopropionic acid ethyl ester | 3-Oxo-3-thiophen-2-ylpropionic acid ethyl ester | 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester | BUTTPARK 146\\18-24 | ethyl (2-thenoyl)acetate | ethyl 3-oxo-3-thiophen-2-ylpropionate | BCP17518 | E107

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488189065
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189065
• Sonrisas canónicas: CCOC(=O)CC(=O)C1=CC=CS1
• IUPAC Name: ethyl 3-oxo-3-thiophen-2-ylpropanoate
• InChIKey: VKSDKUXHVLZDHO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
• Isómeros SMILES: CCOC(=O)CC(=O)C1=CC=CS1
• Peso molecular: 198.24
• Reaxy-Rn: 141140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141140&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Thiophenes Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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

• Índice de refracción: 1.5400 - 1.5440
• Punto de inflamación (°C): 130 °C
• Punto de ebullición (°C): 130°C/0.3mmHg
• Peso molecular: 198.240 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 198.035 Da
• Monoisotopic Mass: 198.035 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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. Xinyue Guo, Qiyue Zhou, Xuefeng Fan, Qinyan Zhu, Ming Jin.  (2024)  Heteroatom/Heterocycle-Substituted Ketone Dyes as Efficient Photoinitiators in Visible Light-Emitting Diode/Near Infrared Light Photopolymerization with Enhanced Two-Photon Lithography Capability.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.4c00932]

2. Zhang Xiao-Jian, Chen Kai-Li, Li Xiang-Yang, Yuan Qi-Qi, Lin Chao-Ping, Liu Zhi-Qiang, Zheng Yu-Guo.  (2025)  Modification of carbonyl reductase based on substrate pocket loop regions alteration: an application for synthesis of duloxetine chiral intermediate in high efficiency.  BIOPROCESS AND BIOSYSTEMS ENGINEERING,      [PMID:40299030] [10.1007/s00449-025-03152-2]