2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate - ≥98% , CAS No.4221-80-1

CAS: 4221-80-1 Cat. No.: D303693 Peso molecular: 438.64 Número EC: 224-166-0

GRADE & PURITY ≥98%

Synonyms

4221-80-1|2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate|Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,4-bis(1,1-dimethylethyl)phenyl ester|M2AC510TZ8|(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate|Tetrabutyl Phenyl Hydr

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4221-80-1 | 2, 4-Di-tert-butylphenyl 3, 5-di-tert-butyl-4-hydroxybenzoate | Benzoic acid, 3, 5-bis(1, 1-dimethylethyl)-4-hydroxy-, 2, 4-bis(1, 1-dimethylethyl)phenyl ester | M2AC510TZ8 | (2, 4-ditert-butylphenyl) 3, 5-ditert-butyl-4-hydroxybenzoate | Tetrabutyl Phenyl Hydr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488185480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185480
• Sonrisas canónicas: CC(C)(C)C1=CC(=C(C=C1)OC(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
• IUPAC Name: (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
• InChIKey: KJYSXRBJOSZLEL-UHFFFAOYSA-N
• INCHI: 1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
• Isómeros SMILES: CC(C)(C)C1=CC(=C(C=C1)OC(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
• Peso molecular: 438.64
• Reaxy-Rn: 2401589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2401589&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: p-Hydroxybenzoic acid esters Phenol esters Phenylpropanes Phenoxy compounds Benzoyl derivatives Phenols Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - P-hydroxybenzoic acid ester - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenylpropane - Phenoxy compound - Benzoyl - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): ≥193℃
• Peso molecular: 438.600 g/mol
• XLogP3: 9.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 438.313 Da
• Monoisotopic Mass: 438.313 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 613.000
• 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