2,6-Bis(hydroxymethyl)-p-cresol - ≥98%(HPLC) , CAS No.91-04-3

CAS: 91-04-3 Cat. No.: B501349 Molecular Weight: 168.19 Beilstein Registry Number: 61127 EC Number: 202-036-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,6-Bis(hydroxymethyl)-p-kresol | NSC 15838 | .alpha.1,.alpha.3,2-Trihydroxymesitylene | STK394976 | 26DMPC | B1525 | PS-4205 | 2,6-Di(hydroxymethyl)-p-cresol | SCHEMBL187792 | 1, 2-hydroxy-5-methyl- | 2,6-Bis(hydroxymethyl)-p-cresol, 95% | .alpha.1, 2-hy

Storage

Room temperature

Shipped In

Normal

Overview

It was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.

Specifications

Synonyms

2, 6-Bis(hydroxymethyl)-p-kresol | NSC 15838 | .alpha.1, .alpha.3, 2-Trihydroxymesitylene | STK394976 | 26DMPC | B1525 | PS-4205 | 2, 6-Di(hydroxymethyl)-p-cresol | SCHEMBL187792 | 1, 2-hydroxy-5-methyl- | 2, 6-Bis(hydroxymethyl)-p-cresol, 95% | .alpha.1, 2-hy

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488180257
• Canonical Smiles: CC1=CC(=C(C(=C1)CO)O)CO
• IUPAC Name: 2,6-bis(hydroxymethyl)-4-methylphenol
• InChIKey: KUMMBDBTERQYCG-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)CO)O)CO
• RTECS: CZ6440000
• Molecular Weight: 168.19
• Beilstein: 61127
• Reaxy-Rn: 1240237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1240237&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: Benzyl alcohols Toluenes Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cresol - Benzyl alcohol - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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

• Melt Point(°C): 126 °C
• Molecular Weight: 168.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 124.000
• 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

References

1. Lihua Zhu, Peiying Cheng, Zhiyin Xiao, Chunxin Lu, Bing Li, Xiujuan Jiang, Zhongquan Shen, Nianlong Qian, Wei Zhong, Yabing He.  (2023)  Incorporation of phenolic skeleton into imidazolium ionic polymers as recyclable catalysts for efficient fixation of CO2 into cyclic carbonates.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148359]