3-tert-Butylphenol - ≥99% , CAS No.585-34-2

CAS: 585-34-2 Cat. No.: E121592 Fórmula: C₁₀H₁₄O Peso molecular: 150.22 Beilstein Registry Number: 6(3)1862 Número EC: 209-553-4

GRADE & PURITY ≥99%

Synonyms

3-(1,1-DIMETHYLETHYL)PHENOL | 3-(1,1-dimethylethyl)-phenol | MFCD00002300 | BIDD:ER0561 | CAS-585-34-2 | A831909 | InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 | ST50824235 | CHEBI:34348 | 3-(tert-butyl)phenol | NCGC00256058-01 | 3-tert.butyl

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Descripción general

 3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen

Specifications

Sinónimos

3-(1,1-DIMETHYLETHYL)PHENOL | 3-(1,1-dimethylethyl)-phenol | MFCD00002300 | BIDD:ER0561 | CAS-585-34-2 | A831909 | InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 | ST50824235 | CHEBI:34348 | 3-(tert-butyl)phenol | NCGC00256058-01 | 3-tert.butyl

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged,Desiccated

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488181343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181343
• Sonrisas canónicas: CC(C)(C)C1=CC(=CC=C1)O
• IUPAC Name: 3-tert-butylphenol
• InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
• Isómeros SMILES: CC(C)(C)C1=CC(=CC=C1)O
• WGK Alemania: 3
• Peso molecular: 150.22
• Beilstein: 6(3)1862
• Reaxy-Rn: 1906565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906565&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol
• Sensibilidad: Moisture sensitive
• Punto de inflamación (°F): 228.2 °F
• Punto de inflamación (°C): 109 °C
• Punto de ebullición (°C): 132°C/20mmHg
• Punto de fusión (°C): 41°C
• Peso molecular: 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

Referencias

1. Zhifeng Dai, Qi Sun, Fang Chen, Shuxiang Pan, Liang Wang, Xiangju Meng, Jixue Li, Feng-Shou Xiao.  (2016)  Enhancement of Catalytic Activity in Epoxide Hydration by Increasing the Concentration of Cobalt(III)/Salen in Porous Polymer Catalysts.  ChemCatChem,  8  (4): (812-817).  [PMID:] [10.1002/cctc.201501222]