4′-tert-Butylacetophenone - ≥96% , CAS No.943-27-1

CAS: 943-27-1 Cat. No.: B123017 Formule: C₁₂H₁₆O Poids moléculaire: 176.25 Numéro CE: 213-399-3

GRADE & PURITY ≥96%

Synonyms

JAH8J5D78Y | AB00633280-03 | Ethanone,1-dimethylethyl)phenyl]- | Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B | InChI=1/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | EN300-18619

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

4′-tert-Butylacetophenone is a para-substituted acetophenone.

4′-tert-Butylacetophenone may be used in the synthesis of 2-pyridone derivatives and their fluorescence spectra has been evaluated.

Specifications

Synonymes

JAH8J5D78Y | AB00633280-03 | Ethanone,1-dimethylethyl)phenyl]- | Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B | InChI=1/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | EN300-18619

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Pubchem Sid

488181887

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181887

Sourires canoniques

CC(=O)C1=CC=C(C=C1)C(C)(C)C

IUPAC Name

1-(4-tert-butylphenyl)ethanone

InChIKey

UYFJYGWNYQCHOB-UHFFFAOYSA-N

INCHI

1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3

Isomères SMILES

CC(=O)C1=CC=C(C=C1)C(C)(C)C

WGK Allemagne

2

Poids moléculaire

176.25

Reaxy-Rn

1862408

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in alcohol. Insoluble in water.
• Indice de réfraction: 1.52
• Point d'éclair (°F): 86 °F
• Point d'éclair (°C): >100°(212°F)
• Point d'ébullition (°C): 107-108°C/5mmHg
• Point de fusion (°C): 17-18°C(dimorphic)
• Poids moléculaire: 176.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 176.12 Da
• Monoisotopic Mass: 176.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 943-27-1, the molecular formula is C12H16O, and the molecular weight is 176.25 g/mol. InChIKey UYFJYGWNYQCHOB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.