5-tert-butyl-2-hydroxybenzaldehyde - ≥95% , CAS No.2725-53-3

CAS: 2725-53-3 Cat. No.: T135750 Molecular Weight: 178.228 EC Number: 813-842-6 PubChem CID: 1475090

GRADE & PURITY ≥95%

Synonyms

5-t-Butyl-2-hydroxybenzaldehyde | CAA72553 | SCHEMBL332380 | Benzaldehyde,5-(1,1-dimethylethyl)-2-hydroxy- | STK006382 | GEO-02512 | 11N-951 | AKOS000104230 | EN300-299214 | 2-hydroxy-5-tert-butylbenzaldehyde | 5-tert-Butyl-2-hydroxybenzaldehyde, 98% | SY

Storage

Room temperature

Shipped In

Normal

Overview

5-tert-Butyl-2-hydroxybenzaldehyde is a 5-substituted 2-hydroxy aromatic aldehyde. It participates in the synthesis of Schiff base appended porphyrazine。
5-tert-Butyl-2-hydroxybenzaldehyde may be used in the synthesis of the following organic ligands: ? 5-tert-butyl-2-hydroxybenzaldehyde thiosemicarbazone (THTB) ? 4-tert-butyl-2-(4,5-dimethyl-1H-imidazol-2-yl)phenol ? 2-tert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol

Specifications

Synonyms

5-t-Butyl-2-hydroxybenzaldehyde | CAA72553 | SCHEMBL332380 | Benzaldehyde, 5-(1, 1-dimethylethyl)-2-hydroxy- | STK006382 | GEO-02512 | 11N-951 | AKOS000104230 | EN300-299214 | 2-hydroxy-5-tert-butylbenzaldehyde | 5-tert-Butyl-2-hydroxybenzaldehyde, 98% | SY

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191833
• Canonical Smiles: CC(C)(C)C1=CC(=C(C=C1)O)C=O
• IUPAC Name: 5-tert-butyl-2-hydroxybenzaldehyde
• InChIKey: ZVCQQLGWGRTXGC-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-7,13H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C=O
• WGK Germany: 3
• PubChem CID: 1475090
• Molecular Weight: 178.228

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Phenylpropanes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Phenylpropane - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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

• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104 °C
• Boil Point(°C): 251-252 °C
• Molecular Weight: 178.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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. Borong Liao, Junhao Gao, Pei Weng, Linya He, Yusheng Zhang, Qiuhua Liu, Zaichun Zhou.  (2024)  Semiconductor Effect from Pd(II) Porphyrin Metal to Its Ligand in Photocatalytic N-Dealkylation.  ChemSusChem,      [PMID:39113132] [10.1002/cssc.202401381]

2. Zhuo Wang, Rulin Li, Donghao Jiao, Qijun Cheng, Zitong Yang, Jiayi Xu, Chenhuinan Wei.  (2025)  Post-modification of zirconium based metal-organic frameworks for efficient and selective gold adsorption in wastewater.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2025.113867]