2,4,6-Tri-tert-butyl phenol - ≥99% , CAS No.732-26-3

CAS: 732-26-3 Cat. No.: T108649 Molecular Weight: 262.43 Beilstein Registry Number: 1913256 EC Number: 211-989-5 PubChem CID: 12902

GRADE & PURITY ≥99%

Synonyms

Phenol, tris(1,1-dimethylethyl)- | AMY37425 | T0359 | DTXCID401311 | H11784 | 2,4,6-TRIS(1,1-DIMETHYLETHYL)PHENOL [HSDB] | 99J2VIC675 | InChI=1/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H | 2,4,6-Tri-tert-butyl-1-hydroxyben

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Phenol, tris(1, 1-dimethylethyl)- | AMY37425 | T0359 | DTXCID401311 | H11784 | 2, 4, 6-TRIS(1, 1-DIMETHYLETHYL)PHENOL [HSDB] | 99J2VIC675 | InChI=1/C18H30O/c1-16(2, 3)12-10-13(17(4, 5)6)15(19)14(11-12)18(7, 8)9/h10-11, 19H, 1-9H | 2, 4, 6-Tri-tert-butyl-1-hydroxyben

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181753
• Canonical Smiles: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 2,4,6-tritert-butylphenol
• InChIKey: PFEFOYRSMXVNEL-UHFFFAOYSA-N
• INCHI: 1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
• WGK Germany: 3
• RTECS: SN3570000
• PubChem CID: 12902
• UN Number: 2811
• Molecular Weight: 262.43
• Beilstein: 1913256

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenols Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture & Light sensitive.
• Flash Point(°F): 266 °F
• Flash Point(°C): 130 °C
• Boil Point(°C): 278°C
• Melt Point(°C): 131°C
• Molecular Weight: 262.400 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 262.23 Da
• Monoisotopic Mass: 262.23 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 273.000
• 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. Chaoyi Wang, Pan Zou, Ting Zhang, Haipu Li, Zhaoguang Yang.  (2016)  Simultaneous determination of haloanisoles and halophenols in water using in situ acylation combined with solid-phase microextraction with gas chromatography and mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  40  (2): (514-523).  [PMID:27862946] [10.1002/jssc.201600863]

2. Bin Li, Jianghong Shi, Xueling Xiang, Mengtao Zhang, Hui Ge, Shuhan Sun.  (2024)  Exploring the biosynthetic possibilities of hydroxylated polybrominated diphenyl ethers from bromophenols in Prorocentrum donghaiense: Implications for bioremediation.  CHEMOSPHERE,      [PMID:38878983] [10.1016/j.chemosphere.2024.142611]

3. 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]

4. Deming Zhou, Chenji Zhang, Feipeng Yuan, Leyan Li, Lifan Li, Jiapeng Ye, Kun Luan, Zaixing Zhang, Lingxiao Jing, Ruizhi Xue, Tonghua Zhang, Jinggao Wu, Shuangqing Wang.  (2026)  Imparting polyvinyl alcohol enhanced biodegradability, tunable water-solubility, melt processability, and antibacterial activity simultaneously.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2026.111998]