2-tert-Butylphenol - ≥99% , CAS No.88-18-6

CAS: 88-18-6 Cat. No.: B106951 Formula: C₁₀H₁₄O Peso molecolare: 150.22 Beilstein Registry Number: 1907120 Numero EC: 201-807-2

GRADE & PURITY ≥99%

Synonyms

OTBP | 1-TERT.BUTYL,2-HYDRXY-BENZENE (1-TERT.BUTYL-PHENOL) | CHEBI:34305 | Ortho-tertbutylphenol | ortho-tert-butylphenol | 2-(tert-butyl)phenol | t-Butylphenol | EN300-20955 | 2-t-butyl-hydroxybenzene | 2-tertiary-butylphenol | DTXSID2026525 | EINECS 24

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinonimi

OTBP | 1-TERT.BUTYL,2-HYDRXY-BENZENE (1-TERT.BUTYL-PHENOL) | CHEBI:34305 | Ortho-tertbutylphenol | ortho-tert-butylphenol | 2-(tert-butyl)phenol | t-Butylphenol | EN300-20955 | 2-t-butyl-hydroxybenzene | 2-tertiary-butylphenol | DTXSID2026525 | EINECS 24

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 488180209
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180209
• Sorrisi canonici: CC(C)(C)C1=CC=CC=C1O
• IUPAC Name: 2-tert-butylphenol
• InChIKey: WJQOZHYUIDYNHM-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
• Isomeri SMILES: CC(C)(C)C1=CC=CC=C1O
• WGK Germania: 2
• RTECS: SJ8921000
• Numero UN: 2922
• Peso molecolare: 150.22
• Beilstein: 1907120
• Reaxy-Rn: 1907120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907120&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: alkylbenzene

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

Obiettivi associati (umani)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Obiettivi associati (non umani)

Bacillus subtilis (32866 Activities)

Explore this target

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

Plasmodium falciparum (966862 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water (0.23 g/100 mL (20°C)).
• Indice di rifrazione: 1.522-1.524
• Punto di infiammabilità (°F): 235.4 °F
• Punto di infiammabilità (°C): 110℃
• Punto di ebollizione (°C): 224°C
• Punto di fusione (°C): -7°C
• Peso molecolare: 150.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 123.000
• 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

Riferimenti

1. Cong Liao, Xiao-Ru Zhao, Xin-Yu Jiang, Jie Teng, Jin-Gang Yu.  (2019)  Hydrothermal fabrication of novel three-dimensional graphene oxide-pentaerythritol composites with abundant oxygen-containing groups as efficient adsorbents.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2019.104288]

2. Shijuan Zhang, Ting Xu, Qian Liu, Jiammin Liu, Fengli Lu, Mingbo Yue, Yanxin Li, Zhiwei Sun, Jinmao You.  (2018)  Cationic gemini surfactant-resorcinol-aldehyde resin and its application in the extraction of endocrine disrupting compounds from food contacting materials.  FOOD CHEMISTRY,      [PMID:30502164] [10.1016/j.foodchem.2018.10.132]

3. Yue Zhang, Zhiyong Li, Huiyong Wang, Xiaopeng Xuan, Jianji Wang.  (2016)  Efficient separation of phenolic compounds from model oil by the formation of choline derivative-based deep eutectic solvents.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2016.03.014]