Dimethyl terephthalate - ≥99% , CAS No.120-61-6

CAS: 120-61-6 Cat. No.: D106859 Formula: C₁₀H₁₀O₄ Molecular Weight: 194.18 Beilstein Registry Number: 1107185 EC Number: 204-411-8

GRADE & PURITY ≥99%

Synonyms

DIMETYHL TEREPHTHALATE | terephtalic acid dimethylester | AS-12906 | DIMETHYL TEREPHTHALATE | di-methyl terephthalate | NSC3503 | NSC-3503 | dimethyl terephtalate | Methyl 4-(carbomethoxy)benzoate | Dimethylester kyseliny tereftalove [Czech] | Terephthala

Storage

Room temperature

Shipped In

Normal

Overview

Dimethyl terephthalate was used to synthesize silicone aromatic polyesters by the transesterification reaction with α,ω-bis(hydroxyalkyl)-terminated poly(dimethylsiloxane) in toluene. It was used in the synthesis of multiblock copolymers consisting of polyiso-butylene, dimethyl terephthalate and 1,4-butanediol

Specifications

Synonyms

DIMETYHL TEREPHTHALATE | terephtalic acid dimethylester | AS-12906 | DIMETHYL TEREPHTHALATE | di-methyl terephthalate | NSC3503 | NSC-3503 | dimethyl terephtalate | Methyl 4-(carbomethoxy)benzoate | Dimethylester kyseliny tereftalove [Czech] | Terephthala

Specifications & Purity

≥99%

Legal Information

ReagentPlus 为以下机构的注册商标： Sigma-Aldrich Co. LLC

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180793

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180793

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

• Solubility: It is slightly soluble in water but soluble in hot alcohol and ether. Solubility in hot Methanol almost transparency
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% 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 120-61-6, the molecular formula is C10H10O4, and the molecular weight is 194.18 g/mol. InChIKey WOZVHXUHUFLZGK-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.