Dimethyl 2-methyl-1,4-benzenedicarboxylate - ≥97% , CAS No.14186-60-8

CAS: 14186-60-8 Cat. No.: B299896 Fórmula: C₁₁H₁₂O₄ Peso molecular: 208.21 Número EC: 238-039-2

GRADE & PURITY ≥97%

Synonyms

SCHEMBL45823 | MFCD11502730 | A807821 | Dimethyl 2-methylterephthalate | dimethyl-2-methylterephthalate | Dimethyl2-methylterephthalate | 1,4-Benzenedicarboxylic acid, 2-methyl-, dimethyl ester | AKOS016008467 | EINECS 238-039-2 | SY267876 | AS-48026 | Di

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL45823 | MFCD11502730 | A807821 | Dimethyl 2-methylterephthalate | dimethyl-2-methylterephthalate | Dimethyl2-methylterephthalate | 1,4-Benzenedicarboxylic acid, 2-methyl-, dimethyl ester | AKOS016008467 | EINECS 238-039-2 | SY267876 | AS-48026 | Di

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 528757277
• Sonrisas canónicas: CC1=C(C=CC(=C1)C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 2-methylbenzene-1,4-dicarboxylate
• InChIKey: DXIRJLBDSXBZCS-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)OC)C(=O)OC
• Peso molecular: 208.21
• Reaxy-Rn: 2052211
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Toluenes Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Toluene - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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: 208.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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