4-tert-Butylbenzaldehyde - ≥97% , CAS No.939-97-9

CAS: 939-97-9 Cat. No.: B100836 Peso molecular: 162.23 Beilstein Registry Number: 1906461 Número EC: 213-367-9

GRADE & PURITY ≥97%

Synonyms

para-tert-butylbenzaldehyde | p-Tert-butylbenzaldehyde, g | AC-15537 | 4-tert.-butylbenzaldehyde | 4-Tert-Butyl Benzaldehyde | NCGC00258006-01 | 4-tertbutylbenzaldehyde | 4-tert-Butylbenzaldehyde | Gallo Sky Blue B | STL146568 | AI3-37199 | 4-t-butyl benz

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

4-tert-Butylbenzaldehyde is an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds. It is reported to be formed during the partial oxidation of 4-tert-butyltoluene by hydrogen peroxide in glacial acetic acid, catalyzed by bromide ions in combination with cobalt(II) acetate or cerium(III) acetate. Schiff base reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out on-chip in the matrix assisted laser desorption ionization (MALDI) chamber, the formed imine was detected in real time.
4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes.

Specifications

Sinónimos

para-tert-butylbenzaldehyde | p-Tert-butylbenzaldehyde, g | AC-15537 | 4-tert.-butylbenzaldehyde | 4-Tert-Butyl Benzaldehyde | NCGC00258006-01 | 4-tertbutylbenzaldehyde | 4-tert-Butylbenzaldehyde | Gallo Sky Blue B | STL146568 | AI3-37199 | 4-t-butyl benz

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488184522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184522
• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)C=O
• IUPAC Name: 4-tert-butylbenzaldehyde
• InChIKey: OTXINXDGSUFPNU-UHFFFAOYSA-N
• INCHI: 1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)C=O
• WGK Alemania: 3
• Número ONU: 3334
• Peso molecular: 162.23
• Beilstein: 1906461
• Reaxy-Rn: 1906461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906461&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: Benzoyl derivatives Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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: 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

Objetivos asociados (humanos)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water.
• Sensibilidad: Air & light Sensitive
• Índice de refracción: 1.53
• Punto de inflamación (°F): 213.8 °F
• Punto de inflamación (°C): 101 °C
• Punto de ebullición (°C): 246°C
• Peso molecular: 162.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.104 Da
• Monoisotopic Mass: 162.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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