2-tert-Butyl-4-methylphenol - ≥97% , CAS No.2409-55-4

CAS: 2409-55-4 Cat. No.: B623083 Molecular Weight: 164.24 Beilstein Registry Number: 1817645 EC Number: 219-314-6

GRADE & PURITY ≥97%

Synonyms

2-tert-Butyl-4-methylphenol|2409-55-4|2-(tert-butyl)-4-methylphenol|2-tert-Butyl-p-cresol|4-Methyl-2-tert-butylphenol|o-tert-Butyl-p-cresol|p-Cresol, 2-tert-butyl-|2-t-Butyl-p-cresol|4-Methyl-6-t-butylphenol|2-T-BUTYL-4-METHYLPHENOL|2-Terc.butyl-p-kresol|

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-tert-Butyl-4-methylphenol | 2409-55-4 | 2-(tert-butyl)-4-methylphenol | 2-tert-Butyl-p-cresol | 4-Methyl-2-tert-butylphenol | o-tert-Butyl-p-cresol | p-Cresol, 2-tert-butyl- | 2-t-Butyl-p-cresol | 4-Methyl-6-t-butylphenol | 2-T-BUTYL-4-METHYLPHENOL | 2-Terc.butyl-p-kresol |

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C(C)(C)C
• IUPAC Name: 2-tert-butyl-4-methylphenol
• InChIKey: IKEHOXWJQXIQAG-UHFFFAOYSA-N
• INCHI: 1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
• Isomeric SMILES: CC1=CC(=C(C=C1)O)C(C)(C)C
• WGK Germany: 2
• RTECS: GO7000000
• UN Number: 2811
• Molecular Weight: 164.24
• Beilstein: 1817645
• Reaxy-Rn: 1817645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1817645&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: Para cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive; air sensitive;Moisture sensitive
• Refractive Index: 1.4963
• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C
• Boil Point(°C): 232.7°C
• Melt Point(°C): 52°C
• Molecular Weight: 164.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.12 Da
• Monoisotopic Mass: 164.12 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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. Zhefei Hu, Yanhao Jiang, Panpan Cao, Yanjuan Liu, Yuefei Zhang, Wei Chen, Sheng Tang.  (2023)  Performance evaluation of 2-undecylimidazole/propyl methacrylate bifunctional silica gel for mixed-mode reversed-phase/anion-exchange chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108768]

2. Yan Wu, Panpan Cao, Yanhao Jiang, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Ingenious introduction of aminopropylimidazole to tune the hydrophobic selectivity of dodecyl-bonded stationary phase for environmental organic pollutants.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107933]

3. Baolong Wang, Huanqin Zhao, Liying Wang, Junmin Sun, Yongfeng Zhang, Zhenzhu Cao.  (2017)  Immortal ring-opening polymerization of lactides with super high monomer to catalyst ratios initiated by zirconium and titanium complexes containing multidentate amino-bis(phenolate) ligands.  NEW JOURNAL OF CHEMISTRY,  41  (13): (5669-5677).  [PMID:] [10.1039/C7NJ00483D]

4. Kaixing Luo, Yu Luo, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Hydrophobic and hydrophilic selectivity of a multifunctional carbonyldiimidazolium/dodecyl modified silica stationary phase.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35810643] [10.1016/j.chroma.2022.463300]

5. Xu-Hui Huang, Yu-Ying Zhang, Ming Zhu, Da-Yong Zhou, Ming Du, Bei-Wei Zhu, Xiu-Ping Dong, Ian Fisk, Lei Qin.  (2020)  The effects of different extraction methods on the aroma fingerprint, recombination and visualization of clam soup.  Food & Function,  12  (4): (1626-1638).  [PMID:33476357] [10.1039/D0FO02615H]