4'-Methoxybutyrophenone - ≥98%(GC) , CAS No.4160-51-4

CAS: 4160-51-4 Cat. No.: M158246 Fórmula: C₁₁H₁₄O₂ Peso molecular: 178.23 Beilstein Registry Number: 8(4)499 Número CE: 223-995-5

GRADE & PURITY ≥98%(GC)

Synonyms

Kaur-16-en-18-oic acid, (4alpha)- | Butyrophenone, 4'-methoxy- | (S,S)-Tetrandrine | p-Methoxybutyrophenone | FT-0635161 | NSC 5615 | AS-60212 | 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Kaur-16-en-18-oic acid, (4alpha)- | Butyrophenone, 4'-methoxy- | (S,S)-Tetrandrine | p-Methoxybutyrophenone | FT-0635161 | NSC 5615 | AS-60212 | 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488185464

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185464

Sorrisos canónicos

CCCC(=O)C1=CC=C(C=C1)OC

IUPAC Name

1-(4-methoxyphenyl)butan-1-one

InChIKey

JLCDSZXBELPBRD-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3

SMILES isoméricas

CCCC(=O)C1=CC=C(C=C1)OC

Peso molecular

178.23

Beilstein

8(4)499

Reaxy-Rn

908286

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908286&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: Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de inflamação (°C): 124℃
• Ponto de ebulição (°C): 124-128°/4mm
• Ponto de fusão (°C): 22℃
• Peso molecular: 178.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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