2,4-Di-tert-butylphenol - ≥97% , CAS No.96-76-4

CAS: 96-76-4 Cat. No.: D104351 Molecular Weight: 206.32 Beilstein Registry Number: 1910383 EC Number: 202-532-0

GRADE & PURITY ≥97%

Synonyms

D0229 | WLN: 1X1&1&R BQ CX1&1&1 | ?2,4-Di-tert-butylphenol | AS-13983 | 1-Hydroxy-2, 4-di-tert-butylbenzene | NCGC00259869-01 | Phenol,2,4-Bis(1,1-dimethylethyl) | A845633 | 2,4-ditertbutylphenol | 2,4-di-tertbutylphenol | 2,4-Di-tert-butylphenol | 2,4-Di

Storage

Protected from light,Desiccated,Room temperature

Shipped In

Normal

Overview

2,4-Di-tert-butylphenol is isolated from the dried body of Scolopendra and possess antioxidative activity.

Specifications

Synonyms

D0229 | WLN: 1X1&1&R BQ CX1&1&1 | ?2, 4-Di-tert-butylphenol | AS-13983 | 1-Hydroxy-2, 4-di-tert-butylbenzene | NCGC00259869-01 | Phenol, 2, 4-Bis(1, 1-dimethylethyl) | A845633 | 2, 4-ditertbutylphenol | 2, 4-di-tertbutylphenol | 2, 4-Di-tert-butylphenol | 2, 4-Di

Specifications & Purity

≥97%

Storage

Protected from light, Desiccated, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488180380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180380
• Canonical Smiles: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
• IUPAC Name: 2,4-ditert-butylphenol
• InChIKey: ICKWICRCANNIBI-UHFFFAOYSA-N
• INCHI: 1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
• WGK Germany: 2
• RTECS: SK8260000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 206.32
• Beilstein: 1910383
• Reaxy-Rn: 1910383
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910383&ln=

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: 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - 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(non-human)

Xenopus laevis (337 Activities)

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

Mus musculus (284745 Activities)

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

L1210 (27553 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol, ether, acetone, chloroform. 2,4-Di-tert-butylphenol. Insoluble in water.
• Sensitivity: Light sensitive.
• Flash Point(°F): 239 °F
• Flash Point(°C): 129℃
• Boil Point(°C): 263°C
• Melt Point(°C): 54—58°C
• Molecular Weight: 206.320 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167 Da
• Monoisotopic Mass: 206.167 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 206.000
• 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

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9. Junyi Wang, Ruifang Wang, Yan Gao, Jing Wang, Lina Qiao, Huijuan Li, Guohua Zhao, Ning Zhang, Hitao Chen, Jie Sun, Shuqi Wang.  (2025)  Analysis of dynamic flavor changes of volatile and non-volatile fractions analysis of black qingke (Hordeum vulgare L. var. nudum Hook. f.) during steaming process.  JOURNAL OF FOOD SCIENCE,  90  (2): (e17660).  [PMID:39929602] [10.1111/1750-3841.17660]

10. Peng Zhao, Zifu Wang, Shimei Liao, Yangxin Liao, Shijun Hu, Jianchun Qin, Donghua Zhang, Xiaohui Yan.  (2024)  Components in SLPE Alleviate AD Model Nematodes by Up-Regulating Gene gst-5.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  25  (18): (10188).  [PMID:39337674] [10.3390/ijms251810188]

11. Yuyan Wei, Ling Xie, Bertrand Muhoza, Qian Liu, Shiqing Song.  (2024)  Generation of Olfactory Compounds in Cat Food Attractants: Chicken Liver-Derived Protein Hydrolysates and Their Contribution to Enhancing Palatability.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:38959426] [10.1021/acs.jafc.4c02871]

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13. Jing Wang, Ruifang Wang, Junyi Wang, Yan Gao, Lina Qiao, Ning Zhang.  (2025)  Recognition of characteristic aroma-active components in Qingke (highand barley) through flavoromics analysis.  FOOD CHEMISTRY,      [PMID:40602137] [10.1016/j.foodchem.2025.145262]

14. Xiaolei Li, Wanxin Wang, Yujia Li, Fumin Ma, Cuicui Duan, Dan Li.  (2026)  Deciphering flavor profile and metabolic pathways in black chokeberry Co-fermented by Lactiplantibacillus plantarum and Hansenula sp. via integrated volatilomics and metabolomics.  FOOD RESEARCH INTERNATIONAL,      [PMID:41763756] [10.1016/j.foodres.2026.118371]