1，4-Phenylenediacetic Acid Diethyl Ester - ≥98%(GC) , CAS No.36076-26-3

CAS: 36076-26-3 Cat. No.: D135096 Peso molecular: 250.29

GRADE & PURITY ≥98%(GC)

Synonyms

NSC139681 | NSC-139681 | AM83005 | Diethyl 2,2'-(1,4-phenylene)diacetate | Diethyl 2,2-(1,4-phenylene)diacetate | AS-63151 | FT-0704466 | ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate | AKOS004905502 | 1,4-Phenylenediacetic Acid Diethyl Ester | SCHEMBL68

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NSC139681 | NSC-139681 | AM83005 | Diethyl 2, 2'-(1, 4-phenylene)diacetate | Diethyl 2, 2-(1, 4-phenylene)diacetate | AS-63151 | FT-0704466 | ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate | AKOS004905502 | 1, 4-Phenylenediacetic Acid Diethyl Ester | SCHEMBL68

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488189256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189256
• Sonrisas canónicas: CCOC(=O)CC1=CC=C(C=C1)CC(=O)OCC
• IUPAC Name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
• InChIKey: JRSOAUOHTHOAOP-UHFFFAOYSA-N
• INCHI: 1S/C14H18O4/c1-3-17-13(15)9-11-5-7-12(8-6-11)10-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3
• Isómeros SMILES: CCOC(=O)CC1=CC=C(C=C1)CC(=O)OCC
• Peso molecular: 250.29
• Reaxy-Rn: 2281342
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2281342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Punto de ebullición (°C): 140 °C/4 mmHg
• Punto de fusión (°C): 59 °C
• Peso molecular: 250.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 250.121 Da
• Monoisotopic Mass: 250.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 239.000
• 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