3,5-Di-tert-butyl-4-hydroxybenzaldehyde - ≥98%(HPLC) , CAS No.1620-98-0

CAS: 1620-98-0 Cat. No.: D132664 Molecular Weight: 234.34 Beilstein Registry Number: 982526 EC Number: 216-592-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,6-Di-tert-Butyl-4-formylphenol | 3,5- di-tert-butyl-4-hydroxybenzaldehyde | AE-641/02487004 | AKOS000113376 | 2,6-Ditert-butyl-4-(hydroxymethylene)-2,5-cyclohexadien-1-one # | 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde | NSC-6261 | SCHEMBL22930710

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 6-Di-tert-Butyl-4-formylphenol | 3, 5- di-tert-butyl-4-hydroxybenzaldehyde | AE-641/02487004 | AKOS000113376 | 2, 6-Ditert-butyl-4-(hydroxymethylene)-2, 5-cyclohexadien-1-one # | 3, 5-bis(1, 1-dimethylethyl)-4-hydroxybenzaldehyde | NSC-6261 | SCHEMBL22930710

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488184764
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184764
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
• IUPAC Name: 3,5-ditert-butyl-4-hydroxybenzaldehyde
• InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N
• INCHI: 1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
• RTECS: CU5610070
• Molecular Weight: 234.34
• Beilstein: 982526
• Reaxy-Rn: 982526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=982526&ln=

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 Phenols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Phenylpropane - Benzoyl - Phenol - Benzenoid - Monocyclic benzene moiety - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot Methanol:almost transparency
• Sensitivity: air sensitive
• Melt Point(°C): 187-189°C
• Molecular Weight: 234.330 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 234.162 Da
• Monoisotopic Mass: 234.162 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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. Wang Yiyu, Su Huijun, Liu Ning, Yang Naiwang, Gao Pingqiang.  (2025)  Distribution of synthetic antioxidants in outdoor and educational indoor dusts and assessment of human exposure.  ENVIRONMENTAL GEOCHEMISTRY AND HEALTH,  47  (5): (1-14).  [PMID:40281297] [10.1007/s10653-025-02496-8]