2-Methyl-1,4-phenylene bis(4-(3-(acryloyloxy)propoxy)benzoate) - ≥97% , CAS No.174063-87-7

CAS: 174063-87-7 Cat. No.: M191545 Molecular Weight: 588.6 EC Number: 641-355-7

GRADE & PURITY ≥97%

Synonyms

1,4-Bis[4-(3-acryloyloxypropyloxy) benzoyloxy]-2-methylbenzene

Storage

Room temperature

Shipped In

Normal

Overview

Application：

1,4-Bis[4-(3-acryloyloxypropyloxy) benzoyloxy]-2-methylbenzene is a liquid-crystalline elastomer (LCE) monomer that has been explored as photonically , chemically   or thermally  fueled LCE actuator (LCEA) precursor for use in:
soft robotics, such as microscopic walkers , and self-healable actuators ;
4d printing ;
amplifier reflectors for organic-inorganic perovskite solar-cells [6] or for secure authentication .
optical sensors for medical applications .

Specifications

Synonyms

1, 4-Bis[4-(3-acryloyloxypropyloxy) benzoyloxy]-2-methylbenzene

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488199830
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199830
• Canonical Smiles: CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OCCCOC(=O)C=C
• IUPAC Name: [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
• InChIKey: ISSYGWIDLYOJEN-UHFFFAOYSA-N
• INCHI: 1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OCCCOC(=O)C=C
• Molecular Weight: 588.6
• Reaxy-Rn: 10502700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10502700&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Tetracarboxylic acids and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Toluenes Alkyl aryl ethers Acrylic acid esters Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Tetracarboxylic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Acrylic acid ester - Benzenoid - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 588.600 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 20
• Exact Mass: 588.2 Da
• Monoisotopic Mass: 588.2 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 917.000
• 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

References

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