Diethyl Terephthalate - ≥98% , CAS No.636-09-9

CAS: 636-09-9 Cat. No.: D155896 Molecular Weight: 222.24 Beilstein Registry Number: 9(3)4250 EC Number: 211-249-1

GRADE & PURITY ≥98%

Synonyms

EN300-212010 | MFCD00039891 | Terephthalic acid, diethyl ester | 2,3-diethylterephthalate | EINECS 211-249-1 | Terephthalic acid, bis-ethyl ester 4000 myg/mL in Dichloromethane | 1,4-diethyl benzene-1,4-dicarboxylate | p-Diethyl phthalate | P-BENZENEDICAR

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-212010 | MFCD00039891 | Terephthalic acid, diethyl ester | 2, 3-diethylterephthalate | EINECS 211-249-1 | Terephthalic acid, bis-ethyl ester 4000 myg/mL in Dichloromethane | 1, 4-diethyl benzene-1, 4-dicarboxylate | p-Diethyl phthalate | P-BENZENEDICAR

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181677
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181677
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)C(=O)OCC
• IUPAC Name: diethyl benzene-1,4-dicarboxylate
• InChIKey: ONIHPYYWNBVMID-UHFFFAOYSA-N
• INCHI: 1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)C(=O)OCC
• RTECS: WZ1223400
• Molecular Weight: 222.24
• Beilstein: 9(3)4250
• Reaxy-Rn: 650906
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=650906&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 Carboxylic acid 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 - 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

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Ether,Ethanol,Methanol
• Boil Point(°C): 142 °C/2 mmHg
• Melt Point(°C): 45 °C
• Molecular Weight: 222.240 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 215.000
• 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