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

CAS: 18241-31-1 Cat. No.: B305242 Molecular Weight: 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

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,

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186421
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186421
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=C(C=C2)C
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°C): 183.6ºC
• Boil Point(°C): 418.7ºC
• Molecular Weight: 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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