4-tert-Butyl-5-methoxy-catechol - ≥98% , CAS No.91352-66-8

CAS: 91352-66-8 Cat. No.: T274854 Molecular Weight: 196.25 EC Number: 635-618-5 PubChem CID: 354847

GRADE & PURITY ≥98%

Synonyms

4-tert-butyl-5-methoxybenzene-1,2-diol | AKOS006271867 | 4-tert-butyl-5-methoxy catechol | SCHEMBL158789 | 4-tert-Butyl-5-methoxycatechol | 4-TERT-BUTYL-5-METHOXY-CATECHOL | 4-t-Butyl-5-methoxycatechol | 4-methoxy-5-t-butylcatechol | NSC607537 | NSC-60753

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

4-tert-butyl-5-methoxybenzene-1, 2-diol | AKOS006271867 | 4-tert-butyl-5-methoxy catechol | SCHEMBL158789 | 4-tert-Butyl-5-methoxycatechol | 4-TERT-BUTYL-5-METHOXY-CATECHOL | 4-t-Butyl-5-methoxycatechol | 4-methoxy-5-t-butylcatechol | NSC607537 | NSC-60753

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=C(C=C1OC)O)O
• IUPAC Name: 4-tert-butyl-5-methoxybenzene-1,2-diol
• InChIKey: QKPHPJQVAIJIOL-UHFFFAOYSA-N
• INCHI: 1S/C11H16O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6,12-13H,1-4H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1OC)O)O
• PubChem CID: 354847
• Molecular Weight: 196.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenylpropanes 4-alkoxyphenols Phenoxy compounds Methoxybenzenes Catechols Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenylpropane - 4-alkoxyphenol - Anisole - Catechol - Phenoxy compound - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 196.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 196.11 Da
• Monoisotopic Mass: 196.11 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 185.000
• 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