2,5-Bis(1,1,3,3-tetramethylbutyl)hydroquinone - ≥95%(GC) , CAS No.903-19-5

CAS: 903-19-5 Cat. No.: B152805 Molecular Weight: 334.54 EC Number: 212-990-3

GRADE & PURITY ≥95%(GC)

Synonyms

1,4-Benzenediol, bis(1,1,3,3-tetramethylbutyl)- | EINECS 263-867-6 | DTXSID7052733 | AMY11222 | 2,5-Bis(1,1,3,3-tetramethylbutyl)hydroquinone | B1839 | 2,5-di-tert-octyl hydroquinone | InChI=1/C22H38O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Benzenediol, bis(1, 1, 3, 3-tetramethylbutyl)- | EINECS 263-867-6 | DTXSID7052733 | AMY11222 | 2, 5-Bis(1, 1, 3, 3-tetramethylbutyl)hydroquinone | B1839 | 2, 5-di-tert-octyl hydroquinone | InChI=1/C22H38O2/c1-19(2, 3)13-21(7, 8)15-11-18(24)16(12-17(15)23)22(9, 1

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504754496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754496
• Canonical Smiles: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC(C)(C)C)O
• IUPAC Name: 2,5-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol
• InChIKey: CLDZVCMRASJQFO-UHFFFAOYSA-N
• INCHI: 1S/C22H38O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12,23-24H,13-14H2,1-10H3
• Isomeric SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC(C)(C)C)O
• Molecular Weight: 334.54
• Reaxy-Rn: 1995850
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1995850&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prenylated hydroquinones
• Alternative Parents: Phenylpropanes Hydroquinones 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Prenylbenzoquinol - Phenylpropane - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Melt Point(°C): 130 °C
• Molecular Weight: 334.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 334.287 Da
• Monoisotopic Mass: 334.287 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 369.000
• 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