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

CAS: 939-97-9 Cat. No.: B100836 Molecular Weight: 162.23 Beilstein Registry Number: 1906461 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184522
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C=O
• WGK Germany: 3
• UN Number: 3334
• Molecular Weight: 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
    • 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: 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
• 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(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Air & light Sensitive
• Refractive Index: 1.53
• Flash Point(°F): 213.8 °F
• Flash Point(°C): 101 °C
• Boil Point(°C): 246°C
• Molecular Weight: 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