Bis[(4-Methylphenyl)Methyl] Oxalate - ≥97% , CAS No.18241-31-1

CAS: 18241-31-1 Cat. No.: B305242 Peso molecular: 298.33

GRADE & PURITY ≥97%

Synonyms

18241-31-1|Bis(4-methylbenzyl) oxalate|bis[(4-methylphenyl)methyl] oxalate|Bis(p-methylbenzyl)oxalate|Ethanedioic acid, bis[(4-methylphenyl)methyl] ester|Bis(4-methylbenzyl)oxalate|Ethanedioic acid, 1,2-bis[(4-methylphenyl)methyl] ester|Ethanedioic acid,

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

18241-31-1 | Bis(4-methylbenzyl) oxalate | bis[(4-methylphenyl)methyl] oxalate | Bis(p-methylbenzyl)oxalate | Ethanedioic acid, bis[(4-methylphenyl)methyl] ester | Bis(4-methylbenzyl)oxalate | Ethanedioic acid, 1, 2-bis[(4-methylphenyl)methyl] ester | Ethanedioic acid,

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186421
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186421
• Sonrisas canónicas: CC1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=C(C=C2)C
• IUPAC Name: bis[(4-methylphenyl)methyl] oxalate
• InChIKey: FPFZBTUMXCSRLU-UHFFFAOYSA-N
• INCHI: 1S/C18H18O4/c1-13-3-7-15(8-4-13)11-21-17(19)18(20)22-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• Isómeros SMILES: CC1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=C(C=C2)C
• Peso molecular: 298.33
• Reaxy-Rn: 2994056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2994056&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Toluenes Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Toluene - Dicarboxylic acid or derivatives - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Punto de inflamación (°C): 183.6ºC
• Punto de ebullición (°C): 418.7ºC
• Peso molecular: 298.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 298.121 Da
• Monoisotopic Mass: 298.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 327.000
• 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

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