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

CAS: 585-34-2 Cat. No.: E121592 Summenformel: C₁₀H₁₄O Molekulargewicht: 150.22 Beilstein Registry Number: 6(3)1862 EG-Nummer: 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

Übersicht

 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

Synonyme

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

Spezifikationen & Reinheit

≥99%

Storage

Room temperature,Argon charged,Desiccated

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 488181343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181343
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(C)(C)C1=CC(=CC=C1)O
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol
• Empfindlichkeit: Moisture sensitive
• Flammpunkt (°F): 228.2 °F
• Flammpunkt (°C): 109 °C
• Siedepunkt (°C): 132°C/20mmHg
• Schmelzpunkt (°C): 41°C
• Molekulargewicht: 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

Referenzen

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]