Cyclotris(1,4-butylene terephthalate) - ≥98% , CAS No.63440-94-8

CAS: 63440-94-8 Cat. No.: C342717 Molecular Weight: 660.66 EC Number: 862-627-3

GRADE & PURITY ≥98%

Synonyms

EN300-20177691 | Cyclotris(1,4-butylene Terephthalate) | FT-0665419 | PBT Cyclic Trimer | 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.2^{10,13}.2^{22,25}]dotetraconta-1(36),10,12,22,24,34,37,39,41-nonaene-2,9,14,21,26,33-hexone | 3,8,15,20,27,32-Hexaoxatetra

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

Cyclotris(1,4-butylene terephthalate) is a cyclic trimer of poly(butylene terephthalate), a thermoplastic engineering polymer.

Specifications

Synonyms

EN300-20177691 | Cyclotris(1, 4-butylene Terephthalate) | FT-0665419 | PBT Cyclic Trimer | 3, 8, 15, 20, 27, 32-hexaoxatetracyclo[32.2.2.2^{10, 13}.2^{22, 25}]dotetraconta-1(36), 10, 12, 22, 24, 34, 37, 39, 41-nonaene-2, 9, 14, 21, 26, 33-hexone | 3, 8, 15, 20, 27, 32-Hexaoxatetra

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769163
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769163
• Canonical Smiles: C1CCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCCOC(=O)C4=CC=C(C=C4)C(=O)OC1
• IUPAC Name: 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(37),10,12,22(40),23,25(39),34(38),35,41-nonaene-2,9,14,21,26,33-hexone
• InChIKey: HRNLXZWSSMMFMP-UHFFFAOYSA-N
• INCHI: 1S/C36H36O12/c37-31-25-7-9-27(10-8-25)33(39)45-21-3-4-23-47-35(41)29-15-17-30(18-16-29)36(42)48-24-6-5-22-46-34(40)28-13-11-26(12-14-28)32(38)44-20-2-1-19-43-31/h7-18H,1-6,19-24H2
• Isomeric SMILES: C1CCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCCOC(=O)C4=CC=C(C=C4)C(=O)OC1
• Molecular Weight: 660.66
• Reaxy-Rn: 14329441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14329441&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 Lactones Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic 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: Chloroform (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
• Melt Point(°C): 158-162° C
• Molecular Weight: 660.700 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 660.221 Da
• Monoisotopic Mass: 660.221 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 848.000
• 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