2-(1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl)-4,6-di-tert-pentylphenyl acrylate - ≥98% , CAS No.123968-25-2

CAS: 123968-25-2 Cat. No.: H302281 Molecular Weight: 548.8 EC Number: 413-850-6

GRADE & PURITY ≥98%

Synonyms

2-PROPENOIC ACID, 2-(1-(3,5-BIS(1,1-DIMETHYLPROPYL)-2- HYDROXYPHENYL)ETHYL)-4,6-BIS(1,1-DIMETHYLPROPYL)PHENYL ESTER | 2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl acrylate | 2-(1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl)-4,6-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-PROPENOIC ACID, 2-(1-(3, 5-BIS(1, 1-DIMETHYLPROPYL)-2- HYDROXYPHENYL)ETHYL)-4, 6-BIS(1, 1-DIMETHYLPROPYL)PHENYL ESTER | 2-(1-(2-hydroxy-3, 5-di-tert-pentyl-phenyl)ethyl)-4, 6-di-tert-pentylphenyl acrylate | 2-(1-(2-Hydroxy-3, 5-di-tert-pentylphenyl)ethyl)-4, 6-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC)O)C(C)C2=C(C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)OC(=O)C=C
• IUPAC Name: [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate
• InChIKey: STLLXWLDRUVCHL-UHFFFAOYSA-N
• INCHI: 1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
• Isomeric SMILES: CCC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC)O)C(C)C2=C(C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)OC(=O)C=C
• Molecular Weight: 548.8
• Reaxy-Rn: 13785958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13785958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Diphenylmethanes Phenol esters Phenylpropanes Phenoxy compounds Phenols Acrylic acid esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Diphenylmethane - Phenol ester - Phenylpropane - Phenoxy compound - Phenol - Acrylic acid ester - Benzenoid - Monocyclic benzene moiety - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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): 121℃
• Molecular Weight: 548.800 g/mol
• XLogP3: 13.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 548.423 Da
• Monoisotopic Mass: 548.423 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 836.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1