4-Hydroxyphenylacetone - ≥97%(GC) , CAS No.770-39-8

CAS: 770-39-8 Cat. No.: H156892 Fórmula: C₉H₁₀O₂ Peso molecular: 150.18 Beilstein Registry Number: 8(4)460 Número EC: 616-432-3

GRADE & PURITY ≥97%(GC)

Synonyms

4-Hydroxybenzyl methyl ketone | 4-hydroxyphenyl acetone | 4-Cyanophenyl-4-trans-n-propylcyclohexylbenzoate | 4-hydroxyphenylpropanone | 1-(4-hydroxyphenyl)acetone | 1-(4-Hydroxyphenyl)-2-propanone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

4-Hydroxybenzyl methyl ketone | 4-hydroxyphenyl acetone | 4-Cyanophenyl-4-trans-n-propylcyclohexylbenzoate | 4-hydroxyphenylpropanone | 1-(4-hydroxyphenyl)acetone | 1-(4-Hydroxyphenyl)-2-propanone

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥97%(GC)

Nombres e identificadores

Pubchem Sid

508809743

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809743

Sonrisas canónicas

CC(=O)CC1=CC=C(C=C1)O

IUPAC Name

1-(4-hydroxyphenyl)propan-2-one

InChIKey

VWMVAQHMFFZQGD-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3

Isómeros SMILES

CC(=O)CC1=CC=C(C=C1)O

Peso molecular

150.18

Beilstein

8(4)460

Reaxy-Rn

2356739

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2356739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de ebullición (°C): 177 °C/11 mmHg
• Punto de fusión (°C): 40 °C
• Peso molecular: 150.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• 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