3，5-di-tert-butylbenzatdehyle - ≥97% , CAS No.17610-00-3

CAS: 17610-00-3 Cat. No.: D133153 Molecular Weight: 218.33 EC Number: 639-397-6

GRADE & PURITY ≥97%

Synonyms

W-206232 | A3910 | 3,5-di-tert butylbenzaldehyde | 3,5-di-tert -butylbenzaldehyde | SY038282 | EN300-219220 | 3,5-Di-tert-butylbenzaldehyle | 3,5-bis(1,1-dimethylethyl)benzaldehyde | 3,5-di-tertbutylbenzaldehyde | 3,5-Di-tert-butylbenzaldehyde | 3,5-Di-te

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

3,5-Di-tert-butylbenzaldehyde may be used in the synthesis of the following: · 5-p-pyridyl-15-(3,5-di-tert-butylphenyl)porphyrin via condensation reaction with 4-pyridinecarboxaldehyde and 2,2’-dipyrrylmethane · 3,5-di-tert-butylphenyl-dipyrromethane via reaction with pyrrole in the presence of trifluoroacetic acid · 3,5-di-tert-butyl-2-nitrobenzaldehyde via nitration reaction

Specifications

Synonyms

W-206232 | A3910 | 3, 5-di-tert butylbenzaldehyde | 3, 5-di-tert -butylbenzaldehyde | SY038282 | EN300-219220 | 3, 5-Di-tert-butylbenzaldehyle | 3, 5-bis(1, 1-dimethylethyl)benzaldehyde | 3, 5-di-tertbutylbenzaldehyde | 3, 5-Di-tert-butylbenzaldehyde | 3, 5-Di-te

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191780
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C
• IUPAC Name: 3,5-ditert-butylbenzaldehyde
• InChIKey: BRUITYMDHWNCIG-UHFFFAOYSA-N
• INCHI: 1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 218.33
• Reaxy-Rn: 1954638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1954638&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

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Sensitivity: Air Sensitive
• Boil Point(°C): 132 °C/5 mmHg
• Melt Point(°C): 84.0 to 88.0 °C
• Molecular Weight: 218.330 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 219.000
• 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

References

1. Cao Rong, Tang Ning, Zhu Yi, Chen An, Li Yumeng, Ge Renbin, Li Yuan, Huang Zhongyi, Guo Jiajing, Deng Jiali, Lu Hongwei, Lu Ziwei, Forgham Helen, Davis Thomas P., Qiao Ruirui, Wang Zhongling.  (2023)  Dual-ratiometric magnetic resonance tunable nanoprobe with acidic-microenvironment-responsive property to enhance the visualization of early tumor pathological changes.  Nano Research,      [PMID:] [10.1007/s12274-023-5679-x]