Butylpropiophenone - ≥95%(GC) , CAS No.71209-71-7

CAS: 71209-71-7 Cat. No.: B136722 Formule: C₁₃H₁₈O Poids moléculaire: 190.29 Beilstein Registry Number: 7(4)789 Numéro CE: 275-265-0

QUALITÉ & PURETÉ ≥95%(GC)

Synonyms

1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]- | 1-(4-(Tert-butyl)phenyl)propan-1-one | STK397559 | FT-0607143 | 1-(4-tert-butyl-phenyl)-propan-1-one | 1-(4-tert-butylphenyl)propan-1-one | N12195 | WCA20971 | 4'-tert-Butylpropiophenone | 4-TERT-BUTYLPROPIO

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]- | 1-(4-(Tert-butyl)phenyl)propan-1-one | STK397559 | FT-0607143 | 1-(4-tert-butyl-phenyl)-propan-1-one | 1-(4-tert-butylphenyl)propan-1-one | N12195 | WCA20971 | 4'-tert-Butylpropiophenone | 4-TERT-BUTYLPROPIO

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

504759431

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759431

Sourires canoniques

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

IUPAC Name

1-(4-tert-butylphenyl)propan-1-one

InChIKey

AQNYEAINONORRY-UHFFFAOYSA-N

INCHI

1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

Isomères SMILES

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

Poids moléculaire

190.29

Beilstein

7(4)789

Reaxy-Rn

2575331

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2575331&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 Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - 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

• Indice de réfraction: 1.52
• Point d'ébullition (°C): 162 °C/5 mmHg
• Poids moléculaire: 190.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 190.136 Da
• Monoisotopic Mass: 190.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). 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 71209-71-7, the molecular formula is C13H18O, and the molecular weight is 190.29 g/mol. InChIKey AQNYEAINONORRY-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.