Dimethyl isophthalate - ≥99%(GC) , CAS No.1459-93-4

CAS: 1459-93-4 Cat. No.: D113766 Molecular Weight: 194.18 Beilstein Registry Number: 1912251 EC Number: 215-951-9

GRADE & PURITY ≥99%(GC)

Synonyms

Morflex 1129 | Dimethyl benzene-1,3-dicarboxylate | Dimethyl m-phthalate | Methyl isophthalate | Dimethylisophthalate | 1,3-Benzenedicarboxylic acid, dimethyl ester | DIMETHYL ISOPHTHALATE | Isophthalic acid dimethyl ester | Dimethyl 1,3-benzenedicarboxyl

Storage

Room temperature

Shipped In

Normal

Overview

Dimethyl isophthalate is dimethyl phthalate ester based plasticizer.
Dimethyl isophthalate was used in the synthesis of:
• polybutylene isophthalate end-capped with N-ethyl-pentadecafluorooctanamide
• poly(ethylene terephthalate-co-isophthalate-co-5-tert-butylisophthalate) terpolyesters

Specifications

Synonyms

Morflex 1129 | Dimethyl benzene-1, 3-dicarboxylate | Dimethyl m-phthalate | Methyl isophthalate | Dimethylisophthalate | 1, 3-Benzenedicarboxylic acid, dimethyl ester | DIMETHYL ISOPHTHALATE | Isophthalic acid dimethyl ester | Dimethyl 1, 3-benzenedicarboxyl

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488182064
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182064
• Canonical Smiles: COC(=O)C1=CC(=CC=C1)C(=O)OC
• IUPAC Name: dimethyl benzene-1,3-dicarboxylate
• InChIKey: VNGOYPQMJFJDLV-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CC=C1)C(=O)OC
• WGK Germany: 3
• RTECS: NT2540000
• Molecular Weight: 194.18
• Beilstein: 1912251
• Reaxy-Rn: 1912251
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912251&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 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 - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 290 mg/l; Soluble in Methanol
• Refractive Index: 1.5168
• Flash Point(°F): 173 °C
• Flash Point(°C): 173°C
• Boil Point(°C): 282°C
• Melt Point(°C): 67.8-68.3°C
• Molecular Weight: 194.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Yitian Zhang, Jie Gao, Chao Jiang, Gang Luo, Jiajun Fan, James H. Clark, Shicheng Zhang.  (2024)  Copper-supported catalysts for sustainable PET depolymerization: a cost-effective approach towards dimethyl terephthalate (DMT) production.  GREEN CHEMISTRY,  26  (11): (6748-6759).  [PMID:] [10.1039/D4GC00684D]

2. Jiabao Li, Dongxia Yan, Xiujie Cheng, Chunrui Rong, Jian Feng, Xin Feng, Jiayu Xin, Qing Zhou, Yi Li, Junli Xu, Xingmei Lu.  (2024)  Efficient Methanolysis of PET Catalyzed by Nonmetallic Deep Eutectic Solvents.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c00720]