Dimethyl terephthalate - analytical standard , CAS No.120-61-6

CAS: 120-61-6 Cat. No.: D106860 Molecular Weight: 194.18 Beilstein Registry Number: 1107185 EC Number: 204-411-8

GRADE & PURITY Analytical standard

Synonyms

DIMETHYL TEREPHTHALATE|120-61-6|Dimethyl p-phthalate|1,4-Benzenedicarboxylic acid, dimethyl ester|Dimethyl 4-phthalate|Di-Me terephthalate|Dimethyl 1,4-benzenedicarboxylate|Dimethyl p-benzenedicarboxylate|Terephthalic Acid Dimethyl Ester|Terephthalic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DIMETHYL TEREPHTHALATE | 120-61-6 | Dimethyl p-phthalate | 1, 4-Benzenedicarboxylic acid, dimethyl ester | Dimethyl 4-phthalate | Di-Me terephthalate | Dimethyl 1, 4-benzenedicarboxylate | Dimethyl p-benzenedicarboxylate | Terephthalic Acid Dimethyl Ester | Terephthalic acid

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 504751679
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751679
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C(=O)OC
• IUPAC Name: dimethyl benzene-1,4-dicarboxylate
• InChIKey: WOZVHXUHUFLZGK-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C(=O)OC
• WGK Germany: 1
• RTECS: WZ1225000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 194.18
• Beilstein: 1107185
• Reaxy-Rn: 1107185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1107185&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 p-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: p-Phthalate esters
• Alternative Parents: P-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: Para-phthalic acid ester - Para_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 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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4752
• Flash Point(°F): 141 °C
• Flash Point(°C): 151°C
• Boil Point(°C): 283°C
• Melt Point(°C): 140.6°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: 192.000
• 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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