3-tert-Butyl-4-hydroxyanisole（3-BHA） - ≥98% , CAS No.121-00-6

CAS: 121-00-6 Cat. No.: B100839 Molecular Weight: 180.24 Beilstein Registry Number: 1867499 EC Number: 204-442-7

GRADE & PURITY ≥98%

Synonyms

4-Hydroxy-3-tert-butylanisole | 2-tert-Butyl-4-methoxyphenol | 3-BHA

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-tert-Butyl-4-hydroxyanisole is antioxidant found to inhibit chemically-induced tumor formation in animals.
An antioxidant stabilizer of fats that has shown carcinogenicity at high doses

Specifications

Synonyms

4-Hydroxy-3-tert-butylanisole | 2-tert-Butyl-4-methoxyphenol | 3-BHA

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180801
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180801
• Canonical Smiles: CC(C)(C)C1=C(C=CC(=C1)OC)O
• IUPAC Name: 2-tert-butyl-4-methoxyphenol
• InChIKey: MRBKEAMVRSLQPH-UHFFFAOYSA-N
• INCHI: 1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
• Isomeric SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O
• WGK Germany: 2
• RTECS: SK1575000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 180.24
• Beilstein: 1867499
• Reaxy-Rn: 1867499
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867499&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenylpropanes 4-alkoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - 4-alkoxyphenol - Phenylpropane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: aromatic ether - phenols

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)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

Discover Target: UGT1A6

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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

Discover Target: UGT1A9

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Pseudomonas aeruginosa (123386 Activities)

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Salmonella enterica subsp. enterica serovar Typhi str. CT18 (145 Activities)

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Shigella flexneri (1836 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, DMSO, acetone, and petroleum ether. Insoluble in water.
• Sensitivity: Air sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): 59-62°C
• Molecular Weight: 180.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 180.115 Da
• Monoisotopic Mass: 180.115 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• 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. Yongyue Chen, Wenxuan Li, Yuwei Liu, Yifeng Lou, Jiaqi Chen, Xia Xu, Xuezhong Shi, Lei Ma, Yongli Yang, Di Chen.  (2023)  Eco-friendly miniaturized kapok-fiber supported liquid-phase extraction coupled with gas chromatography-flame ionization detector for high-throughput edible oil preparation and low-cost determination of synthetic antioxidants.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2023.105926]

2. Jian-Yao Wang, Hai-Long Wu, Yan-Mei Sun, Hui-Wen Gu, Zhi Liu, Ya-Juan Liu, Ru-Qin Yu.  (2013)  Simultaneous determination of phenolic antioxidants in edible vegetable oils by HPLC–FLD assisted with second-order calibration based on ATLD algorithm.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:24381019] [10.1016/j.jchromb.2013.12.009]

3. Jian-Yao Wang, Hai-Long Wu, Yao Chen, Yan-Mei Sun, Yong-Jie Yu, Xiao-Hua Zhang, Ru-Qin Yu.  (2012)  Fast analysis of synthetic antioxidants in edible vegetable oil using trilinear component modeling of liquid chromatography–diode array detection data.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23063794] [10.1016/j.chroma.2012.09.070]

4. Jixiao Xu, Danna Ding, Yuhang Fan, Ruya Chen, Yijing Xia, Yuxiang Liang, Yangcheng Ding, Huajun Feng.  (2025)  The overlooked risk of horizontal transfer of plasmid-borne antibiotic resistance genes induced by synthetic phenolic antioxidants.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:39908756] [10.1016/j.jhazmat.2025.137459]

5. Xiaoqi Liu, Chenjia Jiang, Haodong Zhou, Yunfeng Yuan, Jinhua Zhu, Xiuhua Liu, Md. Zaved H. Khan, Minghua Lu.  (2025)  Determination of Synthetic Phenolic Antioxidants in Edible Oils: A Vortex-Assisted Hydrophilic DES-LLME/HPLC Approach with Focus on PG and TBHQ.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:41223477] [10.1016/j.chroma.2025.466526]