2-Methyl-1,4-phenylene Bis[4-[[[4-(acryloyloxy)butoxy]carbonyl]oxy]benzoate] - ≥95% , CAS No.187585-64-4

CAS: 187585-64-4 Cat. No.: M404743 Molecular Weight: 704.68

GRADE & PURITY ≥95%

Synonyms

M3368 | A905716 | C37H36O14 | BCP12367 | AKOS027460705 | 1,1'-(2-Methyl-1,4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate] | 2-methyl-1,4-phenylene bis(4-(((4-(acryloyloxy)butoxy) carbonyl)oxy)benzoate) | 3-methyl-4-[4-({[4-

Storage

Argon charged,Room temperature

Specifications

Synonyms

M3368 | A905716 | C37H36O14 | BCP12367 | AKOS027460705 | 1, 1'-(2-Methyl-1, 4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate] | 2-methyl-1, 4-phenylene bis(4-(((4-(acryloyloxy)butoxy) carbonyl)oxy)benzoate) | 3-methyl-4-[4-({[4-

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199878
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199878
• Canonical Smiles: CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OC(=O)OCCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OC(=O)OCCCCOC(=O)C=C
• IUPAC Name: [3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
• InChIKey: ZKBUNGNDTCOGEU-UHFFFAOYSA-N
• INCHI: 1S/C37H36O14/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OC(=O)OCCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OC(=O)OCCCCOC(=O)C=C
• Molecular Weight: 704.68
• Reaxy-Rn: 23306465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23306465&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: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes Dicarboxylic acids and derivatives Carbonic acid diesters Acrylic acid esters Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Carbonic acid diester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Acrylic acid ester - Benzenoid - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carbonic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 60 °C
• Molecular Weight: 704.700 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 26
• Exact Mass: 704.211 Da
• Monoisotopic Mass: 704.211 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1170.000
• 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