2,6-Di-tert-butylphenol - ≥98% , CAS No.128-39-2

CAS: 128-39-2 Cat. No.: D104361 Molecular Weight: 206.33 EC Number: 204-884-0

GRADE & PURITY ≥98%

Synonyms

Ethanox 701 | 2,6-(1,1-Dimethylethyl)phenol 2,6-bis(1,1-dimethylethyl)-pheno | 2,6-di-tert-butyl phenol | 2,6-di-tert-butyl- phenol | Hitec 4701 | 2,6-(1,1-Dimethylethyl)phenol | 2,6-Di-tert-butylphenol, 99% | 2,6-DTBP | CCRIS 5828

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethanox 701 | 2, 6-(1, 1-Dimethylethyl)phenol 2, 6-bis(1, 1-dimethylethyl)-pheno | 2, 6-di-tert-butyl phenol | 2, 6-di-tert-butyl- phenol | Hitec 4701 | 2, 6-(1, 1-Dimethylethyl)phenol | 2, 6-Di-tert-butylphenol, 99% | 2, 6-DTBP | CCRIS 5828

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183173
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183173
• Canonical Smiles: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
• IUPAC Name: 2,6-ditert-butylphenol
• InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N
• INCHI: 1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
• WGK Germany: 2
• RTECS: SK8265000
• UN Number: 2430
• Packing Group: I
• Molecular Weight: 206.33
• Reaxy-Rn: 1841887
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1841887&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-4-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-4-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(Human)

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

GLRA3 Tchem Glycine receptor subunit alpha-3 (44 Activities)

Discover Target: GLRA3

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

Associated Targets(non-human)

Xenopus laevis (337 Activities)

Explore this target

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

Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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 water at 20°C 0.003g/L. Solubility in methanol is almost transparent.
• Sensitivity: Light sensitive.
• Freezing Point(°C): 37 °C
• Flash Point(°F): 226.4 °F
• Flash Point(°C): 118℃
• Boil Point(°C): 253°C
• Melt Point(°C): 34-39℃
• 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: 184.000
• 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. Chunwang Fu, Fan Jiang, Kun Gao, Xiaobai Xue, Shuo Lei, Chunting Liu, Huan Yu, Hui Wang, Xiaoqian Dong, Jian Jiao, Guojie Liu, Qiang Yang.  (2023)  Assessment on compatibility and safety of labels for pharmaceutical packaging.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:37523869] [10.1016/j.jpba.2023.115591]

2. Ruzhen Zhao, Ziwen Ying, Hao Sun, Qifeng Wei, Xiulian Ren.  (2023)  Extracting Li+ from high Na/Li solution and comparing the affinity of nonylphenol oxygen anion to Na+ and Li+.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.124189]

3. Shuilai Qiu, Jing Liang, Yanbei Hou, Xia Zhou, Yifan Zhou, Jingwen Wang, Bin Zou, Weiyi Xing, Yuan Hu.  (2021)  Hindered phenolic antioxidant passivation of black phosphorus affords air stability and free radical quenching.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:34492475] [10.1016/j.jcis.2021.08.098]

4. Zhihao Li, Zhihao Bi, Lifeng Yan.  (2017)  Two-step hydrogen transfer catalysis conversion of lignin to valuable small molecular compounds.  Green Processing and Synthesis,  6  (4): (363-370).  [PMID:] [10.1515/gps-2017-0012]

5. Luyi Chen, Qian Duan, Jiangang Chen, Yiqi Yang, Bijia Wang.  (2016)  Antioxidant-assisted coloration of wool with xanthophylls extracted from corn distillers’ dry grain.  COLORATION TECHNOLOGY,  132  (3): (208-216).  [PMID:] [10.1111/cote.12206]

6. Qing Gong, Xinguo Zheng, Shiming Gong, Heng Zhang, Lulu Liu, Yinghan Wang.  (2016)  Synthesis of novel soluble rubbing-resistant polyimides used as liquid crystal vertical alignment layers.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2015.1073380]

7. Jianjun Shu, Pengfei Xie, Danni Lin, Rongfeng Chen, Jiang Wang, Beibei Zhang, Mingming Liu, Hanlan Liu, Fan Liu.  (2013)  Two highly stable and selective solid phase microextraction fibers coated with crown ether functionalized ionic liquids by different sol–gel reaction approaches.  ANALYTICA CHIMICA ACTA,      [PMID:24331051] [10.1016/j.aca.2013.11.006]

8. Xiaofeng Wang, Bibo Wang, Lei Song, Panyue Wen, Gang Tang, Yuan Hu.  (2013)  Antioxidant behavior of a novel sulfur-bearing hindered phenolic antioxidant with a high molecular weight in polypropylene.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2013.05.019]

9. Honglong Zhang, Qiaoqiao Zhao, Kangbao Zhong, Ruopeng Bai, Jiaojiao Dong, Jun Ma, Jing Zhang, Timothy J. Strathmann.  (2024)  Overlooked interaction between redox-mediator and bisphenol-A in permanganate oxidation.  Environmental Science and Ecotechnology,      [PMID:38774192] [10.1016/j.ese.2024.100421]