4-Hydroxyphenylacetaldehyde - ≥95%，~15% wt/vol in Ethyl Acetate , CAS No.7339-87-9

CAS: 7339-87-9 Cat. No.: H347012 Fórmula: C₈H₈O₂ Peso molecular: 136.15 Número EC: 689-849-1 PubChem CID: 440113

Synonyms

A930614 | pOH-Ph-CH2CHO | SCHEMBL105690 | GTPL6635 | DTXSID00223631 | PD049641 | 4-Hydroxyphenylacetaldehyde, approximately ~15per cent by weight in Ethyl Acetate | MFCD03411043 | (4-hydroxyphenyl)acetaldehyde | (4-Hydroxy-phenyl)-acetaldehyde | Q9552908

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

4-Hydroxyphenylacetaldehyde is a yeast metabolic pathway intermediate. 4-Hydroxyphenylacetaldehyde is a natural product and derivative of phenylacetaldehyde. At room temperature, 4-Hydroxyphenylacetaldehyde is a white solid. 4-Hydroxyphenylacetaldehyde can condense with dopamine as a key step in biosynthesis of benzylisoquinoline alkaloids. In the biosynthesis of benzylisoquinoline alkaloids, 4-Hydroxyphenylacetaldehyde and dopamine produce the natural products berberine and morphine.

Specifications

Sinónimos

A930614 | pOH-Ph-CH2CHO | SCHEMBL105690 | GTPL6635 | DTXSID00223631 | PD049641 | 4-Hydroxyphenylacetaldehyde, approximately ~15per cent by weight in Ethyl Acetate | MFCD03411043 | (4-hydroxyphenyl)acetaldehyde | (4-Hydroxy-phenyl)-acetaldehyde | Q9552908

Especificaciones y pureza

≥95%，~15% wt/vol in Ethyl Acetate

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

Sonrisas canónicas

C1=CC(=CC=C1CC=O)O

IUPAC Name

2-(4-hydroxyphenyl)acetaldehyde

InChIKey

IPRPPFIAVHPVJH-UHFFFAOYSA-N

INCHI

1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

Isómeros SMILES

C1=CC(=CC=C1CC=O)O

PubChem CID

440113

Peso molecular

136.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• External Descriptors: a small molecule

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

Propiedades químicas y físicas

• Punto de ebullición (°C): 266.15-296.15° C at 760 mmHg (Predicted)
• Peso molecular: 136.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 104.000
• 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