Dibutyl terephthalate - ≥95% , CAS No.1962-75-0

CAS: 1962-75-0 Cat. No.: D693609 Molecular Weight: 278.34 EC Number: 217-803-9 PubChem CID: 16066

GRADE & PURITY ≥95%

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥95%

Product Properties

• ALogP: 5.5

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
• IUPAC Name: dibutyl benzene-1,4-dicarboxylate
• InChIKey: LQLQDKBJAIILIQ-UHFFFAOYSA-N
• INCHI: 1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• Isomeric SMILES: CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
• PubChem CID: 16066
• Molecular Weight: 278.34

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

• Molecular Weight: 278.340 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 278.152 Da
• Monoisotopic Mass: 278.152 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 263.000
• 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