Dimethyl 2-methylisophthalate - ≥98% , CAS No.28269-31-0

CAS: 28269-31-0 Cat. No.: D192513 Fórmula: C₁₁H₁₂O₄ Peso molecular: 208.21

GRADE & PURITY ≥98%

Synonyms

Dimethyl2-methylisophthalate | FT-0710473 | 1,3-DIMETHYL 2-METHYLBENZENE-1,3-DICARBOXYLATE | Dimethyl 2-methylisophthalate | DTXSID40373003 | A876750 | SCHEMBL3511612 | O11725 | MFCD00229510 | dimethyl 2-methylbenzene-1,3-dicarboxylate | AKOS004908193 | A

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Dimethyl2-methylisophthalate | FT-0710473 | 1,3-DIMETHYL 2-METHYLBENZENE-1,3-DICARBOXYLATE | Dimethyl 2-methylisophthalate | DTXSID40373003 | A876750 | SCHEMBL3511612 | O11725 | MFCD00229510 | dimethyl 2-methylbenzene-1,3-dicarboxylate | AKOS004908193 | A

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC1=C(C=CC=C1C(=O)OC)C(=O)OC

IUPAC Name

dimethyl 2-methylbenzene-1,3-dicarboxylate

InChIKey

UPGQXOHLGDXBJJ-UHFFFAOYSA-N

INCHI

1S/C11H12O4/c1-7-8(10(12)14-2)5-4-6-9(7)11(13)15-3/h4-6H,1-3H3

SMILES isoméricas

CC1=C(C=CC=C1C(=O)OC)C(=O)OC

Peso molecular

208.21

Reaxy-Rn

2616641

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2616641&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-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: Meta-phthalic acid ester - Meta_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
• Descrição: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-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

Propriedades químicas e 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: 225.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 28269-31-0, the molecular formula is C11H12O4, and the molecular weight is 208.21 g/mol. InChIKey UPGQXOHLGDXBJJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.